GENERAL INFO

Title: Cyanophos_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385443
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 1.909677
P2 O3 1.621668
P2 O4 1.585408
P2 O5 1.596667
O3 C7 1.361560
O4 C13 1.436506
O5 C14 1.432641
N6 C15 1.152424
C7 C8 1.390870
C7 C9 1.390092
C8 H16 1.082104
C8 C10 1.379580
C9 C11 1.383247
C9 H17 1.080804
C10 C12 1.395159
C10 H18 1.081543
C11 H19 1.081473
C11 C12 1.392612
C12 C15 1.424816
C13 H20 1.087039
C13 H22 1.089983
C13 H21 1.089187
C14 H24 1.086781
C14 H23 1.090162
C14 H25 1.089708

Solvation input

CPCM Dielectric -0.02556581Eh

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 -1369.11618369 Eh
Nuclear Repulsion 1225.58833180 Eh
Electronic Energy -2594.70451550 Eh
One Electron Energy -4314.53618205 Eh
Two Electron Energy 1719.83166655 Eh
Potential Energy -2734.08945040 Eh
Kinetic Energy 1364.97326671 Eh
Virial Ratio 2.00303516
Dispersion correction -0.010432119 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.90768 -5.26995 2.63773
y -0.49169 -0.10331 -0.59500
z 7.99309 -5.97306 2.02003
μ [Debye] 8.57914

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11618369 Eh
Final Single Point Energy -1369.12661581
CPCM Dielectric -0.02556581 Eh
Nuclear Repulsion 1225.5883318 Eh
Dispersion correction -0.010432119 Eh

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