GENERAL INFO

Title: Cyanophos_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385441
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 1.916256
P2 O3 1.622169
P2 O4 1.589075
P2 O5 1.593932
O3 C7 1.377971
O4 C13 1.435203
O5 C14 1.431814
N6 C15 1.153803
C7 C9 1.386876
C7 C8 1.387019
C8 C10 1.382661
C8 H16 1.081100
C9 C11 1.382900
C9 H17 1.081718
C10 H18 1.081338
C10 C12 1.394235
C11 H19 1.081106
C11 C12 1.394071
C12 C15 1.425079
C13 H20 1.089549
C13 H21 1.089774
C13 H22 1.085952
C14 H23 1.088239
C14 H24 1.088891
C14 H25 1.086181

Solvation input

CPCM Dielectric -0.02766515Eh

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 -1369.10798641 Eh
Nuclear Repulsion 1235.73771955 Eh
Electronic Energy -2604.84570596 Eh
One Electron Energy -4334.98399518 Eh
Two Electron Energy 1730.13828923 Eh
Potential Energy -2734.08593062 Eh
Kinetic Energy 1364.97794421 Eh
Virial Ratio 2.00302572
Dispersion correction -0.010742301 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.49809 -5.95639 2.54170
y 4.01171 -3.64919 0.36252
z 2.42213 -1.40567 1.01646
μ [Debye] 7.01870

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10798641 Eh
Final Single Point Energy -1369.11872871
CPCM Dielectric -0.02766515 Eh
Nuclear Repulsion 1235.73771955 Eh
Dispersion correction -0.010742301 Eh

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