GENERAL INFO

Title: Dicrotophos_CONF53_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385109
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 1.604019
P1 O4 1.584830
P1 O5 1.473431
P1 O3 1.593529
O2 C8 1.387276
O3 C14 1.432891
O4 C15 1.433722
O6 C10 1.228777
N7 C12 1.445915
N7 C13 1.447802
N7 C10 1.347909
C8 C11 1.484914
C8 C9 1.331296
C9 C10 1.484053
C9 H16 1.084175
C11 H18 1.084454
C11 H17 1.092010
C11 H19 1.091209
C12 H21 1.091172
C12 H22 1.092385
C12 H20 1.085410
C13 H24 1.090165
C13 H23 1.087106
C13 H25 1.092882
C14 H26 1.086538
C14 H27 1.090497
C14 H28 1.089535
C15 H30 1.090194
C15 H31 1.086957
C15 H29 1.089799

Solvation input

CPCM Dielectric -0.03683546Eh

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 -1086.93245885 Eh
Nuclear Repulsion 1253.59349821 Eh
Electronic Energy -2340.52595706 Eh
One Electron Energy -3982.04646973 Eh
Two Electron Energy 1641.52051267 Eh
Potential Energy -2169.81602840 Eh
Kinetic Energy 1082.88356955 Eh
Virial Ratio 2.00373899
Dispersion correction -0.013202442 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.52646 -8.65507 -0.12860
y 0.95330 0.01274 0.96603
z 10.59513 -7.99829 2.59684
μ [Debye] 7.05015

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93245885 Eh
Final Single Point Energy -1086.94566129
CPCM Dielectric -0.03683546 Eh
Nuclear Repulsion 1253.59349821 Eh
Dispersion correction -0.013202442 Eh

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