GENERAL INFO

Title: Cyanophos_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385461
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H10NO3PS
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P2 1.907692
P2 O3 1.618914
P2 O4 1.591691
P2 O5 1.594272
O3 C7 1.360454
O4 C13 1.423683
O5 C14 1.424181
N6 C15 1.151622
C7 C8 1.389569
C7 C9 1.389299
C8 H16 1.081467
C8 C10 1.379708
C9 C11 1.382413
C9 H17 1.080243
C10 C12 1.394047
C10 H18 1.081148
C11 H19 1.081108
C11 C12 1.392064
C12 C15 1.426470
C13 H22 1.087431
C13 H20 1.090958
C13 H21 1.090666
C14 H23 1.091169
C14 H24 1.090915
C14 H25 1.087044

Total SCF energy

Value Units
Total Energy -1369.10111295 Eh
Nuclear Repulsion 1224.88588834 Eh
Electronic Energy -2593.98700130 Eh
One Electron Energy -4313.17706364 Eh
Two Electron Energy 1719.19006234 Eh
Potential Energy -2734.13540879 Eh
Kinetic Energy 1365.03429583 Eh
Virial Ratio 2.00297928
Dispersion correction -0.010005629 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.59326 -7.17171 2.42155
y -0.41721 0.02655 -0.39066
z 2.18910 -1.55498 0.63412
μ [Debye] 6.43965

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10111295 Eh
Final Single Point Energy -1369.11111858
Nuclear Repulsion 1224.88588834 Eh
Dispersion correction -0.010005629 Eh

Report data Creative Commons License
This HTML file Creative Commons License