GENERAL INFO

Title: Dicrotophos_CONF56_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385106
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 1.584018
P1 O5 1.476971
P1 O3 1.589318
P1 O2 1.610201
O2 C8 1.384282
O3 C14 1.434299
O4 C15 1.435003
O6 C10 1.228489
N7 C10 1.343019
N7 C13 1.446446
N7 C12 1.447892
C8 C11 1.485825
C8 C9 1.329313
C9 C10 1.491073
C9 H16 1.084970
C11 H17 1.092106
C11 H19 1.086933
C11 H18 1.091859
C12 H20 1.090073
C12 H21 1.085684
C12 H22 1.092711
C13 H23 1.091806
C13 H25 1.091712
C13 H24 1.085142
C14 H26 1.089289
C14 H28 1.087186
C14 H27 1.088914
C15 H29 1.089423
C15 H30 1.086579
C15 H31 1.090702

Solvation input

CPCM Dielectric -0.03388313Eh

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 -1086.93045310 Eh
Nuclear Repulsion 1258.34332621 Eh
Electronic Energy -2345.27377931 Eh
One Electron Energy -3991.92017924 Eh
Two Electron Energy 1646.64639992 Eh
Potential Energy -2169.81354463 Eh
Kinetic Energy 1082.88309152 Eh
Virial Ratio 2.00373758
Dispersion correction -0.013818721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.32687 -11.62744 0.69942
y -3.58459 2.88180 -0.70279
z -0.23215 1.54137 1.30921
μ [Debye] 4.17439

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.9304531 Eh
Final Single Point Energy -1086.94427183
CPCM Dielectric -0.03388313 Eh
Nuclear Repulsion 1258.34332621 Eh
Dispersion correction -0.013818721 Eh

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