GENERAL INFO

Title: Dicrotophos_CONF60_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385105
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H16NO5P
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 O2 1.614006
P1 O4 1.579704
P1 O3 1.590873
P1 O5 1.472939
O2 C8 1.385701
O3 C14 1.432802
O4 C15 1.431940
O6 C10 1.229482
N7 C13 1.447987
N7 C10 1.348126
N7 C12 1.447362
C8 C11 1.485752
C8 C9 1.333917
C9 H16 1.083441
C9 C10 1.481075
C11 H18 1.084602
C11 H19 1.092618
C11 H17 1.090912
C12 H21 1.089067
C12 H20 1.093161
C12 H22 1.087261
C13 H23 1.090360
C13 H25 1.092698
C13 H24 1.086544
C14 H26 1.089520
C14 H28 1.087092
C14 H27 1.089493
C15 H29 1.090031
C15 H30 1.089781
C15 H31 1.087098

Solvation input

CPCM Dielectric -0.03655945Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.93173536 Eh
Nuclear Repulsion 1251.88912271 Eh
Electronic Energy -2338.82085807 Eh
One Electron Energy -3978.92192077 Eh
Two Electron Energy 1640.10106271 Eh
Potential Energy -2169.81682590 Eh
Kinetic Energy 1082.88509054 Eh
Virial Ratio 2.00373691
Dispersion correction -0.012817813 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.89703 -13.78215 1.11488
y 5.52885 -2.70548 2.82337
z 6.34890 -4.13259 2.21632
μ [Debye] 9.55339

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93173536 Eh
Final Single Point Energy -1086.94455317
CPCM Dielectric -0.03655945 Eh
Nuclear Repulsion 1251.88912271 Eh
Dispersion correction -0.012817813 Eh

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