GENERAL INFO

Title: Dicrotophos_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385100
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 O5 1.474221
P1 O4 1.582350
P1 O3 1.592781
P1 O2 1.606520
O2 C8 1.388803
O3 C14 1.433408
O4 C15 1.432472
O6 C10 1.228945
N7 C12 1.445944
N7 C13 1.447743
N7 C10 1.347355
C8 C11 1.484378
C8 C9 1.331458
C9 C10 1.484653
C9 H16 1.083716
C11 H19 1.084460
C11 H17 1.092208
C11 H18 1.091242
C12 H21 1.091892
C12 H20 1.092022
C12 H22 1.085118
C13 H23 1.089975
C13 H24 1.087158
C13 H25 1.092990
C14 H27 1.089451
C14 H28 1.090143
C14 H26 1.086640
C15 H31 1.086999
C15 H29 1.089592
C15 H30 1.090300

Solvation input

CPCM Dielectric -0.03405220Eh

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 -1086.93335385 Eh
Nuclear Repulsion 1248.33918411 Eh
Electronic Energy -2335.27253796 Eh
One Electron Energy -3971.97327978 Eh
Two Electron Energy 1636.70074181 Eh
Potential Energy -2169.81513348 Eh
Kinetic Energy 1082.88177963 Eh
Virial Ratio 2.00374147
Dispersion correction -0.012743515 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 5.72566 -7.26820 -1.54254
y -1.27111 1.27340 0.00229
z -6.42037 5.51902 -0.90135
μ [Debye] 4.54114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93335385 Eh
Final Single Point Energy -1086.94609737
CPCM Dielectric -0.0340522 Eh
Nuclear Repulsion 1248.33918411 Eh
Dispersion correction -0.012743515 Eh

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