GENERAL INFO

Title: Dicrotophos_CONF34_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385119
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 1.581331
P1 O3 1.584325
P1 O5 1.472321
P1 O2 1.617460
O2 C8 1.382453
O3 C14 1.433693
O4 C15 1.433653
O6 C10 1.229359
N7 C12 1.446001
N7 C13 1.447770
N7 C10 1.348550
C8 C11 1.486484
C8 C9 1.333038
C9 C10 1.483296
C9 H16 1.084202
C11 H19 1.084031
C11 H18 1.091891
C11 H17 1.092399
C12 H22 1.091628
C12 H20 1.092437
C12 H21 1.085284
C13 H24 1.086914
C13 H25 1.090097
C13 H23 1.093092
C14 H28 1.090206
C14 H26 1.087046
C14 H27 1.090181
C15 H30 1.090400
C15 H29 1.086957
C15 H31 1.089517

Solvation input

CPCM Dielectric -0.03649243Eh

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 -1086.93376741 Eh
Nuclear Repulsion 1240.43362893 Eh
Electronic Energy -2327.36739635 Eh
One Electron Energy -3955.97244240 Eh
Two Electron Energy 1628.60504605 Eh
Potential Energy -2169.81482630 Eh
Kinetic Energy 1082.88105889 Eh
Virial Ratio 2.00374252
Dispersion correction -0.012716739 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.33108 -10.95955 -0.62847
y -1.14035 0.56588 -0.57447
z -6.12352 4.09751 -2.02600
μ [Debye] 5.58599

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.93376741 Eh
Final Single Point Energy -1086.94648415
CPCM Dielectric -0.03649243 Eh
Nuclear Repulsion 1240.43362893 Eh
Dispersion correction -0.012716739 Eh

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