GENERAL INFO

Title: Mevinphos_Z_CONF61_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382037
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H13O6P
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
P1 O5 1.472315
P1 O4 1.581547
P1 O3 1.581403
P1 O2 1.621260
O2 C8 1.372563
O3 C11 1.434277
O4 C12 1.432322
O6 C13 1.324573
O6 C14 1.426373
O7 C13 1.209294
C8 C10 1.333830
C8 C9 1.485625
C9 H16 1.092570
C9 H15 1.091902
C9 H17 1.087519
C10 C13 1.470534
C10 H18 1.082094
C11 H19 1.087068
C11 H20 1.089275
C11 H21 1.089527
C12 H24 1.087146
C12 H22 1.090254
C12 H23 1.089493
C14 H26 1.090364
C14 H27 1.086799
C14 H25 1.090771

Solvation input

CPCM Dielectric -0.03614913Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1067.48859720 Eh
Nuclear Repulsion 1183.55392229 Eh
Electronic Energy -2251.04251949 Eh
One Electron Energy -3819.06959335 Eh
Two Electron Energy 1568.02707385 Eh
Potential Energy -2131.13795401 Eh
Kinetic Energy 1063.64935681 Eh
Virial Ratio 2.00360950
Dispersion correction -0.012672888 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.45323 -0.57618 1.87705
y 0.06419 -0.02997 0.03422
z -7.14311 4.46882 -2.67428
μ [Debye] 8.30521

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1067.4885972 Eh
Final Single Point Energy -1067.50127009
CPCM Dielectric -0.03614913 Eh
Nuclear Repulsion 1183.55392229 Eh
Dispersion correction -0.012672888 Eh

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