GENERAL INFO

Title: Dicrotophos_CONF95_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385092
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 1.584806
P1 O5 1.475949
P1 O2 1.616273
P1 O3 1.582019
O2 C8 1.388189
O3 C14 1.432743
O4 C15 1.433626
O6 C10 1.228330
N7 C13 1.446141
N7 C12 1.448007
N7 C10 1.344386
C8 C9 1.329591
C8 C11 1.485901
C9 H16 1.084716
C9 C10 1.487541
C11 H17 1.092292
C11 H19 1.086578
C11 H18 1.091385
C12 H21 1.086333
C12 H20 1.089985
C12 H22 1.093062
C13 H25 1.091956
C13 H24 1.091684
C13 H23 1.085460
C14 H26 1.086976
C14 H27 1.090295
C14 H28 1.090135
C15 H31 1.089269
C15 H29 1.090201
C15 H30 1.087256

Solvation input

CPCM Dielectric -0.03463754Eh

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 -1086.93050349 Eh
Nuclear Repulsion 1256.57347429 Eh
Electronic Energy -2343.50397778 Eh
One Electron Energy -3988.23665935 Eh
Two Electron Energy 1644.73268157 Eh
Potential Energy -2169.82019388 Eh
Kinetic Energy 1082.88969040 Eh
Virial Ratio 2.00373151
Dispersion correction -0.013732049 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 14.10367 -13.22611 0.87755
y -2.15048 0.41581 -1.73467
z -6.37760 4.67304 -1.70456
μ [Debye] 6.57177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93050349 Eh
Final Single Point Energy -1086.94423554
CPCM Dielectric -0.03463754 Eh
Nuclear Repulsion 1256.57347429 Eh
Dispersion correction -0.013732049 Eh

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