GENERAL INFO

Title: Cyanophos_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385434
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 1.915927
P2 O3 1.624019
P2 O4 1.589510
P2 O5 1.589053
O3 C7 1.377865
O4 C13 1.434156
O5 C14 1.434140
N6 C15 1.153510
C7 C8 1.387030
C7 C9 1.387437
C8 C10 1.382787
C8 H16 1.081217
C9 H17 1.081454
C9 C11 1.382393
C10 C12 1.394348
C10 H18 1.081288
C11 C12 1.394482
C11 H19 1.081338
C12 C15 1.424898
C13 H21 1.089408
C13 H22 1.089445
C13 H20 1.086454
C14 H25 1.089835
C14 H23 1.089479
C14 H24 1.086403

Solvation input

CPCM Dielectric -0.02584172Eh

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 -1369.10921841 Eh
Nuclear Repulsion 1231.60493435 Eh
Electronic Energy -2600.71415276 Eh
One Electron Energy -4326.95297076 Eh
Two Electron Energy 1726.23881800 Eh
Potential Energy -2734.08437701 Eh
Kinetic Energy 1364.97515860 Eh
Virial Ratio 2.00302867
Dispersion correction -0.010228844 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.56242 -5.95020 2.61222
y -0.78554 1.06128 0.27573
z 2.18119 -1.09429 1.08690
μ [Debye] 7.22563

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10921841 Eh
Final Single Point Energy -1369.11944725
CPCM Dielectric -0.02584172 Eh
Nuclear Repulsion 1231.60493435 Eh
Dispersion correction -0.010228844 Eh

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