GENERAL INFO

Title: Heptenophos_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383145
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 1.702574
P2 O6 1.475205
P2 O3 1.612315
P2 O4 1.582320
P2 O5 1.586628
O3 C10 1.360577
O4 C14 1.437654
O5 C15 1.436314
C7 C10 1.497909
C7 C8 1.571191
C7 H16 1.090041
C7 C9 1.533902
C8 H17 1.090956
C8 C11 1.509573
C8 C12 1.496949
C9 C13 1.502498
C9 H18 1.093412
C9 H19 1.092528
C10 C11 1.326705
C12 C13 1.330187
C12 H20 1.082131
C13 H21 1.083026
C14 H23 1.085987
C14 H24 1.089436
C14 H22 1.088964
C15 H27 1.089191
C15 H25 1.085939
C15 H26 1.088812

Solvation input

CPCM Dielectric -0.02777427Eh

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 -1452.77396423 Eh
Nuclear Repulsion 1343.18144796 Eh
Electronic Energy -2795.95541219 Eh
One Electron Energy -4667.81395541 Eh
Two Electron Energy 1871.85854322 Eh
Potential Energy -2901.29363440 Eh
Kinetic Energy 1448.51967017 Eh
Virial Ratio 2.00293699
Dispersion correction -0.012375388 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.35635 -1.81229 0.54406
y -5.56876 3.94715 -1.62161
z -6.25727 6.94566 0.68839
μ [Debye] 4.68651

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.77396423 Eh
Final Single Point Energy -1452.78633962
CPCM Dielectric -0.02777427 Eh
Nuclear Repulsion 1343.18144796 Eh
Dispersion correction -0.012375388 Eh

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