GENERAL INFO

Title: Cyanophos_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385442
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 1.914038
P2 O3 1.621365
P2 O4 1.588176
P2 O5 1.590279
O3 C7 1.366007
O4 C13 1.433620
O5 C14 1.434246
N6 C15 1.153949
C7 C8 1.389608
C7 C9 1.389723
C8 H16 1.081766
C8 C10 1.379957
C9 C11 1.382872
C9 H17 1.080867
C10 C12 1.394978
C10 H18 1.081284
C11 H19 1.081200
C11 C12 1.393039
C12 C15 1.423652
C13 H20 1.089556
C13 H21 1.089397
C13 H22 1.086421
C14 H24 1.089613
C14 H23 1.089864
C14 H25 1.086306

Solvation input

CPCM Dielectric -0.02682085Eh

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 -1369.10948480 Eh
Nuclear Repulsion 1224.16160773 Eh
Electronic Energy -2593.27109254 Eh
One Electron Energy -4311.89864992 Eh
Two Electron Energy 1718.62755738 Eh
Potential Energy -2734.08816825 Eh
Kinetic Energy 1364.97868345 Eh
Virial Ratio 2.00302628
Dispersion correction -0.010076463 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.44398 -6.45110 2.99288
y -0.32426 -0.15845 -0.48271
z 2.08492 -1.21566 0.86926
μ [Debye] 8.01613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.1094848 Eh
Final Single Point Energy -1369.11956126
CPCM Dielectric -0.02682085 Eh
Nuclear Repulsion 1224.16160773 Eh
Dispersion correction -0.010076463 Eh

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