GENERAL INFO

Title: Cyanophos_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385447
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 1.914556
P2 O3 1.621773
P2 O4 1.589375
P2 O5 1.590521
O3 C7 1.371321
O4 C13 1.432228
O5 C14 1.432825
N6 C15 1.151885
C7 C8 1.386869
C7 C9 1.387240
C8 C10 1.382205
C8 H16 1.081670
C9 H17 1.081822
C9 C11 1.382388
C10 H18 1.081478
C10 C12 1.394591
C11 H19 1.081461
C11 C12 1.394181
C12 C15 1.425931
C13 H21 1.089869
C13 H22 1.090339
C13 H20 1.086895
C14 H24 1.086823
C14 H23 1.090133
C14 H25 1.089850

Solvation input

CPCM Dielectric -0.02330739Eh

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 -1369.11750786 Eh
Nuclear Repulsion 1230.39928998 Eh
Electronic Energy -2599.51679784 Eh
One Electron Energy -4324.50651194 Eh
Two Electron Energy 1724.98971410 Eh
Potential Energy -2734.10727646 Eh
Kinetic Energy 1364.98976860 Eh
Virial Ratio 2.00302401
Dispersion correction -0.010324101 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 9.14640 -6.40283 2.74357
y -0.02482 -0.37014 -0.39495
z 1.70775 -0.79689 0.91086
μ [Debye] 7.41613

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11750786 Eh
Final Single Point Energy -1369.12783196
CPCM Dielectric -0.02330739 Eh
Nuclear Repulsion 1230.39928998 Eh
Dispersion correction -0.010324101 Eh

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