GENERAL INFO

Title: Cyanophos_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385452
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 1.913694
P2 O3 1.621756
P2 O4 1.588328
P2 O5 1.590270
O3 C7 1.362740
O4 C13 1.432429
O5 C14 1.432873
N6 C15 1.151818
C7 C8 1.389888
C7 C9 1.389869
C8 H16 1.082053
C8 C10 1.380107
C9 C11 1.382818
C9 H17 1.081144
C10 C12 1.394924
C10 H18 1.081603
C11 H19 1.081510
C11 C12 1.393104
C12 C15 1.424654
C13 H20 1.090077
C13 H21 1.090418
C13 H22 1.087242
C14 H25 1.086987
C14 H24 1.090564
C14 H23 1.090436

Solvation input

CPCM Dielectric -0.02350012Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1369.11693337 Eh
Nuclear Repulsion 1224.48573959 Eh
Electronic Energy -2593.60267297 Eh
One Electron Energy -4312.52093982 Eh
Two Electron Energy 1718.91826685 Eh
Potential Energy -2734.10199561 Eh
Kinetic Energy 1364.98506224 Eh
Virial Ratio 2.00302704
Dispersion correction -0.010105609 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.37133 -6.45615 2.91519
y -0.23350 -0.21212 -0.44562
z 1.94525 -1.12073 0.82452
μ [Debye] 7.78335

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11693337 Eh
Final Single Point Energy -1369.12703898
CPCM Dielectric -0.02350012 Eh
Nuclear Repulsion 1224.48573959 Eh
Dispersion correction -0.010105609 Eh

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