GENERAL INFO

Title: Cyanophos_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385439
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 1.912731
P2 O3 1.621742
P2 O5 1.594268
P2 O4 1.586499
O3 C7 1.375359
O4 C13 1.439821
O5 C14 1.432665
N6 C15 1.153690
C7 C8 1.386811
C7 C9 1.386803
C8 C10 1.382129
C8 H16 1.081550
C9 C11 1.382879
C9 H17 1.081162
C10 C12 1.394634
C10 H18 1.081295
C11 C12 1.393951
C11 H19 1.081296
C12 C15 1.424975
C13 H22 1.086343
C13 H21 1.089154
C13 H20 1.088633
C14 H25 1.089719
C14 H23 1.086823
C14 H24 1.090062

Solvation input

CPCM Dielectric -0.02915322Eh

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 -1369.10899248 Eh
Nuclear Repulsion 1233.09711991 Eh
Electronic Energy -2602.20611239 Eh
One Electron Energy -4329.72688095 Eh
Two Electron Energy 1727.52076856 Eh
Potential Energy -2734.08131462 Eh
Kinetic Energy 1364.97232214 Eh
Virial Ratio 2.00303059
Dispersion correction -0.010628962 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.83153 -4.56080 2.27073
y -2.78866 1.46154 -1.32712
z 8.19759 -6.34262 1.85497
μ [Debye] 8.18064

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10899248 Eh
Final Single Point Energy -1369.11962144
CPCM Dielectric -0.02915322 Eh
Nuclear Repulsion 1233.09711991 Eh
Dispersion correction -0.010628962 Eh

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