GENERAL INFO

Title: Cyanophos_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385451
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 1.915994
P2 O3 1.621583
P2 O4 1.588062
P2 O5 1.593229
O3 C7 1.372275
O4 C13 1.432202
O5 C14 1.429979
N6 C15 1.152083
C7 C9 1.387761
C7 C8 1.387438
C8 C10 1.382482
C8 H16 1.081411
C9 C11 1.383111
C9 H17 1.082078
C10 H18 1.081626
C10 C12 1.394481
C11 H19 1.081540
C11 C12 1.394100
C12 C15 1.425835
C13 H21 1.090567
C13 H22 1.086790
C13 H20 1.090397
C14 H23 1.089353
C14 H24 1.089797
C14 H25 1.087668

Solvation input

CPCM Dielectric -0.02385535Eh

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 -1369.11503598 Eh
Nuclear Repulsion 1233.24597690 Eh
Electronic Energy -2602.36101289 Eh
One Electron Energy -4329.99508912 Eh
Two Electron Energy 1727.63407624 Eh
Potential Energy -2734.09874402 Eh
Kinetic Energy 1364.98370804 Eh
Virial Ratio 2.00302665
Dispersion correction -0.010638451 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.74182 -6.16054 2.58128
y 4.03717 -3.64319 0.39398
z 2.52852 -1.53893 0.98959
μ [Debye] 7.09772

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11503598 Eh
Final Single Point Energy -1369.12567444
CPCM Dielectric -0.02385535 Eh
Nuclear Repulsion 1233.2459769 Eh
Dispersion correction -0.010638451 Eh

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