GENERAL INFO

Title: Heptenophos_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/383174
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 1.705425
P2 O5 1.582387
P2 O6 1.474778
P2 O3 1.617673
P2 O4 1.583090
O3 C10 1.351910
O4 C14 1.435206
O5 C15 1.434857
C7 C10 1.503951
C7 C9 1.537547
C7 C8 1.570987
C7 H16 1.090688
C8 H17 1.091896
C8 C11 1.508188
C8 C12 1.495710
C9 C13 1.502019
C9 H19 1.092725
C9 H18 1.092397
C10 C11 1.326790
C12 C13 1.329351
C12 H20 1.082582
C13 H21 1.083512
C14 H24 1.090057
C14 H22 1.086611
C14 H23 1.089750
C15 H26 1.090272
C15 H27 1.086708
C15 H25 1.089448

Solvation input

CPCM Dielectric -0.02088899Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1452.78266671 Eh
Nuclear Repulsion 1323.40624464 Eh
Electronic Energy -2776.18891135 Eh
One Electron Energy -4628.46274645 Eh
Two Electron Energy 1852.27383510 Eh
Potential Energy -2901.29369049 Eh
Kinetic Energy 1448.51102378 Eh
Virial Ratio 2.00294899
Dispersion correction -0.011767332 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.11857 3.25223 -0.86634
y 9.41768 -9.32221 0.09547
z -10.95532 10.34336 -0.61195
μ [Debye] 2.70692

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1452.78266671 Eh
Final Single Point Energy -1452.79443404
CPCM Dielectric -0.02088899 Eh
Nuclear Repulsion 1323.40624464 Eh
Dispersion correction -0.011767332 Eh

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