GENERAL INFO

Title: Cyanophos_CONF15_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385437
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 1.911543
P2 O3 1.630497
P2 O5 1.585015
P2 O4 1.589730
O3 C7 1.373341
O4 C13 1.434587
O5 C14 1.438689
N6 C15 1.153610
C7 C8 1.387190
C7 C9 1.387240
C8 C10 1.382935
C8 H16 1.082200
C9 C11 1.382127
C9 H17 1.081269
C10 H18 1.081319
C10 C12 1.394150
C11 H19 1.081409
C11 C12 1.394780
C12 C15 1.424842
C13 H21 1.086163
C13 H22 1.090299
C13 H20 1.089268
C14 H24 1.088532
C14 H23 1.086402
C14 H25 1.089338

Solvation input

CPCM Dielectric -0.03116644Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1369.11009583 Eh
Nuclear Repulsion 1234.25881718 Eh
Electronic Energy -2603.36891301 Eh
One Electron Energy -4331.99292631 Eh
Two Electron Energy 1728.62401329 Eh
Potential Energy -2734.07892345 Eh
Kinetic Energy 1364.96882762 Eh
Virial Ratio 2.00303397
Dispersion correction -0.010924277 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.56858 -5.05889 2.50969
y -5.59711 3.73733 -1.85977
z 5.33812 -3.73468 1.60343
μ [Debye] 8.92468

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11009583 Eh
Final Single Point Energy -1369.12102011
CPCM Dielectric -0.03116644 Eh
Nuclear Repulsion 1234.25881718 Eh
Dispersion correction -0.010924277 Eh

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