GENERAL INFO

Title: Cyanophos_CONF11_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385459
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 1.900896
P2 O3 1.624621
P2 O5 1.589373
P2 O4 1.605139
O3 C7 1.369199
O4 C13 1.423856
O5 C14 1.425624
N6 C15 1.151539
C7 C8 1.387278
C7 C9 1.386779
C8 C10 1.382438
C8 H16 1.080837
C9 H17 1.081159
C9 C11 1.382270
C10 C12 1.393503
C10 H18 1.081128
C11 C12 1.393601
C11 H19 1.081167
C12 C15 1.427847
C13 H22 1.090835
C13 H20 1.090323
C13 H21 1.087302
C14 H25 1.087047
C14 H23 1.090894
C14 H24 1.089661

Total SCF energy

Value Units
Total Energy -1369.09920981 Eh
Nuclear Repulsion 1232.83867483 Eh
Electronic Energy -2601.93788464 Eh
One Electron Energy -4329.16697702 Eh
Two Electron Energy 1727.22909238 Eh
Potential Energy -2734.12617495 Eh
Kinetic Energy 1365.02696514 Eh
Virial Ratio 2.00298327
Dispersion correction -0.010460613 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.55569 -5.59017 1.96552
y -2.84418 2.78328 -0.06091
z 7.34467 -5.88653 1.45814
μ [Debye] 6.22256

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.09920981 Eh
Final Single Point Energy -1369.10967042
Nuclear Repulsion 1232.83867483 Eh
Dispersion correction -0.010460613 Eh

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