GENERAL INFO

Title: Dicrotophos_CONF41_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385116
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 1.471904
P1 O2 1.607506
P1 O4 1.583190
P1 O3 1.592794
O2 C8 1.375284
O3 C14 1.435026
O4 C15 1.431834
O6 C10 1.230601
N7 C13 1.448726
N7 C12 1.447027
N7 C10 1.350525
C8 C11 1.486774
C8 C9 1.337364
C9 H16 1.083332
C9 C10 1.477926
C11 H17 1.083531
C11 H18 1.091060
C11 H19 1.091446
C12 H22 1.093299
C12 H20 1.086320
C12 H21 1.090611
C13 H23 1.090070
C13 H24 1.093326
C13 H25 1.087079
C14 H26 1.087895
C14 H28 1.090980
C14 H27 1.090019
C15 H31 1.090120
C15 H30 1.089526
C15 H29 1.087167

Solvation input

CPCM Dielectric -0.03694862Eh

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 -1086.93259368 Eh
Nuclear Repulsion 1229.62264650 Eh
Electronic Energy -2316.55524019 Eh
One Electron Energy -3934.27803749 Eh
Two Electron Energy 1617.72279730 Eh
Potential Energy -2169.80218434 Eh
Kinetic Energy 1082.86959066 Eh
Virial Ratio 2.00375207
Dispersion correction -0.012235066 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.56161 -11.54574 0.01588
y -2.92809 2.84201 -0.08608
z 10.39382 -6.61762 3.77620
μ [Debye] 9.60091

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93259368 Eh
Final Single Point Energy -1086.94482875
CPCM Dielectric -0.03694862 Eh
Nuclear Repulsion 1229.6226465 Eh
Dispersion correction -0.012235066 Eh

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