File: trinitromethane.mop

package info (click to toggle)
mopac 23.1.2-1
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid, trixie
  • size: 115,604 kB
  • sloc: f90: 165,274; python: 202; sh: 181; ansic: 85; makefile: 8
file content (18 lines) | stat: -rw-r--r-- 869 bytes parent folder | download | duplicates (3)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
*
*     7.817
*
 PM7
Trinitromethane
 H=-3.2 HR=CZBR1970
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.13282484 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.52500390 +1  108.8776393 +1    0.0000000 +0     2     1     0
  N     1.52501847 +1  108.8953197 +1  120.0186294 +1     2     1     3
  N     1.52503922 +1  108.8531748 +1 -119.9872472 +1     2     1     3
  O     1.20911627 +1  114.5658729 +1   39.2787864 +1     3     2     1
  O     1.20512475 +1  117.3358465 +1 -139.8769936 +1     3     2     1
  O     1.20515951 +1  117.3363698 +1 -140.5662976 +1     4     2     1
  O     1.20908255 +1  114.5659631 +1   38.6407118 +1     4     2     1
  O     1.20515274 +1  117.3383238 +1 -140.0513666 +1     5     2     1
  O     1.20907315 +1  114.5719393 +1   39.1087752 +1     5     2     1