GENERAL INFO

Title: Dicrotophos_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385114
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 O4 1.591994
P1 O5 1.472774
P1 O3 1.584907
P1 O2 1.604984
O2 C8 1.387942
O3 C14 1.433701
O4 C15 1.433193
O6 C10 1.228710
N7 C12 1.446342
N7 C13 1.447434
N7 C10 1.348130
C8 C11 1.485570
C8 C9 1.332306
C9 C10 1.483936
C9 H16 1.083450
C11 H18 1.084654
C11 H17 1.092683
C11 H19 1.090210
C12 H21 1.090836
C12 H22 1.092954
C12 H20 1.086016
C13 H23 1.090602
C13 H25 1.087007
C13 H24 1.092872
C14 H28 1.089759
C14 H26 1.086796
C14 H27 1.090174
C15 H30 1.087049
C15 H31 1.089846
C15 H29 1.091022

Solvation input

CPCM Dielectric -0.03773464Eh

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 -1086.93294828 Eh
Nuclear Repulsion 1261.89702455 Eh
Electronic Energy -2348.82997284 Eh
One Electron Energy -3998.45686630 Eh
Two Electron Energy 1649.62689347 Eh
Potential Energy -2169.81177262 Eh
Kinetic Energy 1082.87882434 Eh
Virial Ratio 2.00374384
Dispersion correction -0.013454743 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.60351 -10.23966 0.36385
y 5.50914 -3.57938 1.92976
z 10.70700 -8.04032 2.66668
μ [Debye] 8.41774

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93294828 Eh
Final Single Point Energy -1086.94640303
CPCM Dielectric -0.03773464 Eh
Nuclear Repulsion 1261.89702455 Eh
Dispersion correction -0.013454743 Eh

Report data Creative Commons License
This HTML file Creative Commons License