GENERAL INFO

Title: Dicrotophos_CONF65_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385103
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 1.617303
P1 O4 1.577241
P1 O5 1.473324
P1 O3 1.589907
O2 C8 1.384598
O3 C14 1.433654
O4 C15 1.431976
O6 C10 1.229386
N7 C13 1.446998
N7 C10 1.346358
N7 C12 1.445873
C8 C9 1.331471
C8 C11 1.487741
C9 H16 1.084317
C9 C10 1.483305
C11 H17 1.085068
C11 H18 1.091727
C11 H19 1.089620
C12 H21 1.092323
C12 H22 1.090751
C12 H20 1.085420
C13 H23 1.090445
C13 H25 1.092640
C13 H24 1.086744
C14 H26 1.090074
C14 H28 1.087057
C14 H27 1.088951
C15 H31 1.089685
C15 H29 1.089770
C15 H30 1.086940

Solvation input

CPCM Dielectric -0.03607419Eh

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 -1086.93129816 Eh
Nuclear Repulsion 1254.75098715 Eh
Electronic Energy -2341.68228530 Eh
One Electron Energy -3984.49128793 Eh
Two Electron Energy 1642.80900263 Eh
Potential Energy -2169.82234815 Eh
Kinetic Energy 1082.89104999 Eh
Virial Ratio 2.00373098
Dispersion correction -0.013440993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.19641 -15.25907 1.93734
y 2.33472 -0.41509 1.91963
z 5.76828 -3.51036 2.25792
μ [Debye] 8.99971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93129816 Eh
Final Single Point Energy -1086.94473915
CPCM Dielectric -0.03607419 Eh
Nuclear Repulsion 1254.75098715 Eh
Dispersion correction -0.013440993 Eh

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