GENERAL INFO

Title: Cyanophos_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385435
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 1.914760
P2 O3 1.621809
P2 O4 1.589595
P2 O5 1.590842
O3 C7 1.375681
O4 C13 1.434168
O5 C14 1.434665
N6 C15 1.153781
C7 C8 1.386506
C7 C9 1.386893
C8 C10 1.382215
C8 H16 1.081394
C9 H17 1.081531
C9 C11 1.382557
C10 H18 1.081217
C10 C12 1.394696
C11 H19 1.081140
C11 C12 1.394147
C12 C15 1.424937
C13 H21 1.089341
C13 H22 1.089564
C13 H20 1.086156
C14 H23 1.089412
C14 H25 1.089349
C14 H24 1.086087

Solvation input

CPCM Dielectric -0.02677385Eh

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 -1369.11004578 Eh
Nuclear Repulsion 1230.60082708 Eh
Electronic Energy -2599.71087285 Eh
One Electron Energy -4324.95649618 Eh
Two Electron Energy 1725.24562332 Eh
Potential Energy -2734.08958882 Eh
Kinetic Energy 1364.97954304 Eh
Virial Ratio 2.00302605
Dispersion correction -0.010325269 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.20732 -6.40431 2.80301
y -0.04785 -0.38062 -0.42847
z 1.71892 -0.75857 0.96035
μ [Debye] 7.60958

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11004578 Eh
Final Single Point Energy -1369.12037105
CPCM Dielectric -0.02677385 Eh
Nuclear Repulsion 1230.60082708 Eh
Dispersion correction -0.010325269 Eh

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