GENERAL INFO

Title: Heptenophos_CONF48_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383141
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H12ClO4P
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
Cl1 C11 1.704304
P2 O5 1.584542
P2 O4 1.587120
P2 O3 1.609552
P2 O6 1.472869
O3 C10 1.356827
O4 C14 1.438155
O5 C15 1.434461
C7 C10 1.503216
C7 H16 1.089804
C7 C8 1.571464
C7 C9 1.535381
C8 H17 1.091330
C8 C12 1.496566
C8 C11 1.508411
C9 H18 1.092957
C9 C13 1.502172
C9 H19 1.092429
C10 C11 1.326305
C12 H20 1.082194
C12 C13 1.329868
C13 H21 1.083126
C14 H22 1.089243
C14 H24 1.085745
C14 H23 1.089731
C15 H27 1.089617
C15 H26 1.089686
C15 H25 1.086520

Solvation input

CPCM Dielectric -0.03658630Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.77345537 Eh
Nuclear Repulsion 1339.90042451 Eh
Electronic Energy -2792.67387988 Eh
One Electron Energy -4660.41793888 Eh
Two Electron Energy 1867.74405899 Eh
Potential Energy -2901.26804726 Eh
Kinetic Energy 1448.49459189 Eh
Virial Ratio 2.00295401
Dispersion correction -0.013350741 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.02869 0.85540 0.88409
y 12.24188 -9.00502 3.23685
z 16.34602 -14.69995 1.64608
μ [Debye] 9.49980

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77345537 Eh
Final Single Point Energy -1452.78680612
CPCM Dielectric -0.0365863 Eh
Nuclear Repulsion 1339.90042451 Eh
Dispersion correction -0.013350741 Eh

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