GENERAL INFO

Title: Cyanophos_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385444
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 1.909334
P2 O3 1.632913
P2 O5 1.588745
P2 O4 1.585038
O3 C7 1.361823
O4 C13 1.437869
O5 C14 1.432916
N6 C15 1.152089
C7 C8 1.390292
C7 C9 1.390540
C8 H16 1.082346
C8 C10 1.380330
C9 C11 1.382683
C9 H17 1.081753
C10 C12 1.395409
C10 H18 1.081693
C11 C12 1.393711
C11 H19 1.081836
C12 C15 1.424671
C13 H20 1.089194
C13 H21 1.086705
C13 H22 1.090085
C14 H23 1.087308
C14 H24 1.090432
C14 H25 1.090856

Solvation input

CPCM Dielectric -0.02550122Eh

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 -1369.11710814 Eh
Nuclear Repulsion 1229.18025648 Eh
Electronic Energy -2598.29736463 Eh
One Electron Energy -4321.71393778 Eh
Two Electron Energy 1723.41657315 Eh
Potential Energy -2734.08351899 Eh
Kinetic Energy 1364.96641085 Eh
Virial Ratio 2.00304088
Dispersion correction -0.010619260 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.21318 -4.71156 2.50161
y -4.88700 3.56839 -1.31861
z 5.83893 -4.05790 1.78103
μ [Debye] 8.49466

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1369.11710814 Eh
Final Single Point Energy -1369.1277274
CPCM Dielectric -0.02550122 Eh
Nuclear Repulsion 1229.18025648 Eh
Dispersion correction -0.010619260 Eh

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