GENERAL INFO

Title: Dicrotophos_CONF71_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385060
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 O5 1.476171
P1 O2 1.607685
P1 O4 1.580862
P1 O3 1.588865
O2 C8 1.392585
O3 C14 1.435288
O4 C15 1.435563
O6 C10 1.234099
N7 C12 1.448320
N7 C13 1.451581
N7 C10 1.346464
C8 C9 1.333269
C8 C11 1.486148
C9 C10 1.479460
C9 H16 1.082580
C11 H18 1.084793
C11 H17 1.089654
C11 H19 1.092259
C12 H21 1.091377
C12 H20 1.090985
C12 H22 1.084298
C13 H23 1.092088
C13 H24 1.088221
C13 H25 1.087088
C14 H28 1.089533
C14 H27 1.088958
C14 H26 1.086400
C15 H30 1.089422
C15 H31 1.086269
C15 H29 1.089057

Solvation input

CPCM Dielectric -0.04756256Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
P 2.1200
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1086.92882846 Eh
Nuclear Repulsion 1247.80235468 Eh
Electronic Energy -2334.73118314 Eh
One Electron Energy -3970.99529652 Eh
Two Electron Energy 1636.26411338 Eh
Potential Energy -2169.80537563 Eh
Kinetic Energy 1082.87654717 Eh
Virial Ratio 2.00374215
Dispersion correction -0.012458689 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.19401 -11.79655 0.39746
y 9.15259 -6.12374 3.02885
z -6.09412 3.31290 -2.78122
μ [Debye] 10.50076

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92882846 Eh
Final Single Point Energy -1086.94128714
CPCM Dielectric -0.04756256 Eh
Nuclear Repulsion 1247.80235468 Eh
Dispersion correction -0.012458689 Eh

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