GENERAL INFO

Title: Dicrotophos_CONF64_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385104
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 O3 1.592817
P1 O5 1.473082
P1 O2 1.606847
P1 O4 1.582838
O2 C8 1.388759
O3 C14 1.433733
O4 C15 1.432743
O6 C10 1.229564
N7 C12 1.446249
N7 C13 1.448135
N7 C10 1.348209
C8 C9 1.332442
C8 C11 1.486137
C9 C10 1.480842
C9 H16 1.083353
C11 H18 1.085155
C11 H19 1.092549
C11 H17 1.090436
C12 H20 1.090589
C12 H21 1.086130
C12 H22 1.092920
C13 H23 1.092968
C13 H24 1.090107
C13 H25 1.087026
C14 H28 1.086945
C14 H27 1.090956
C14 H26 1.089468
C15 H29 1.090302
C15 H31 1.089855
C15 H30 1.087263

Solvation input

CPCM Dielectric -0.03819215Eh

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 -1086.93251732 Eh
Nuclear Repulsion 1245.29582859 Eh
Electronic Energy -2332.22834591 Eh
One Electron Energy -3965.91612002 Eh
Two Electron Energy 1633.68777411 Eh
Potential Energy -2169.81902684 Eh
Kinetic Energy 1082.88650952 Eh
Virial Ratio 2.00373632
Dispersion correction -0.012471860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.81290 -11.54321 0.26968
y 10.59255 -6.75554 3.83701
z -1.05380 0.25111 -0.80270
μ [Debye] 9.98759

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93251732 Eh
Final Single Point Energy -1086.94498918
CPCM Dielectric -0.03819215 Eh
Nuclear Repulsion 1245.29582859 Eh
Dispersion correction -0.012471860 Eh

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