GENERAL INFO

Title: Cyanophos_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385431
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 1.910777
P2 O3 1.621841
P2 O4 1.585274
P2 O5 1.595428
O3 C7 1.364087
O4 C13 1.438672
O5 C14 1.434135
N6 C15 1.154092
C7 C8 1.390636
C7 C9 1.390038
C8 H16 1.081763
C8 C10 1.379628
C9 C11 1.383369
C9 H17 1.080721
C10 C12 1.395055
C10 H18 1.081260
C11 H19 1.081202
C11 C12 1.392749
C12 C15 1.423809
C13 H20 1.086366
C13 H22 1.089290
C13 H21 1.088582
C14 H23 1.089340
C14 H24 1.086206
C14 H25 1.089307

Solvation input

CPCM Dielectric -0.02963674Eh

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 -1369.10897238 Eh
Nuclear Repulsion 1225.82504878 Eh
Electronic Energy -2594.93402116 Eh
One Electron Energy -4315.01600226 Eh
Two Electron Energy 1720.08198111 Eh
Potential Energy -2734.07448531 Eh
Kinetic Energy 1364.96551293 Eh
Virial Ratio 2.00303558
Dispersion correction -0.010421765 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.77197 -5.11099 2.66098
y -0.42520 -0.18516 -0.61036
z 7.99815 -5.89226 2.10588
μ [Debye] 8.76389

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.10897238 Eh
Final Single Point Energy -1369.11939415
CPCM Dielectric -0.02963674 Eh
Nuclear Repulsion 1225.82504878 Eh
Dispersion correction -0.010421765 Eh

Report data Creative Commons License
This HTML file Creative Commons License