GENERAL INFO

Title: Dicrotophos_CONF49_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385112
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 1.603635
P1 O4 1.585137
P1 O5 1.472596
P1 O3 1.590508
O2 C8 1.387882
O3 C14 1.432034
O4 C15 1.434627
O6 C10 1.228670
N7 C12 1.446185
N7 C13 1.447991
N7 C10 1.347436
C8 C11 1.484471
C8 C9 1.330934
C9 C10 1.483768
C9 H16 1.083871
C11 H19 1.084466
C11 H18 1.092001
C11 H17 1.091240
C12 H22 1.089887
C12 H20 1.092366
C12 H21 1.085704
C13 H24 1.090421
C13 H23 1.086833
C13 H25 1.092622
C14 H28 1.086477
C14 H26 1.089885
C14 H27 1.089496
C15 H30 1.090342
C15 H31 1.086965
C15 H29 1.089989

Solvation input

CPCM Dielectric -0.03724179Eh

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 -1086.93252137 Eh
Nuclear Repulsion 1255.26658727 Eh
Electronic Energy -2342.19910864 Eh
One Electron Energy -3985.37110718 Eh
Two Electron Energy 1643.17199854 Eh
Potential Energy -2169.82687063 Eh
Kinetic Energy 1082.89434926 Eh
Virial Ratio 2.00372905
Dispersion correction -0.013283990 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.21741 -8.41113 -0.19372
y 1.11519 -0.10373 1.01145
z 11.36627 -8.61380 2.75247
μ [Debye] 7.46988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93252137 Eh
Final Single Point Energy -1086.94580536
CPCM Dielectric -0.03724179 Eh
Nuclear Repulsion 1255.26658727 Eh
Dispersion correction -0.013283990 Eh

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