GENERAL INFO

Title: Dicrotophos_CONF65_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/385065
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 1.615862
P1 O4 1.576238
P1 O5 1.476456
P1 O3 1.588852
O2 C8 1.389843
O3 C14 1.436173
O4 C15 1.435060
O6 C10 1.233625
N7 C13 1.449261
N7 C10 1.343071
N7 C12 1.447645
C8 C9 1.330618
C8 C11 1.487288
C9 H16 1.084126
C9 C10 1.482693
C11 H17 1.085106
C11 H18 1.092103
C11 H19 1.089653
C12 H21 1.091343
C12 H22 1.090245
C12 H20 1.084656
C13 H23 1.089570
C13 H25 1.091611
C13 H24 1.086180
C14 H26 1.089763
C14 H28 1.086339
C14 H27 1.088617
C15 H31 1.088944
C15 H29 1.089064
C15 H30 1.086209

Solvation input

CPCM Dielectric -0.04594277Eh

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 -1086.92828981 Eh
Nuclear Repulsion 1255.65459075 Eh
Electronic Energy -2342.58288056 Eh
One Electron Energy -3986.40124262 Eh
Two Electron Energy 1643.81836206 Eh
Potential Energy -2169.80698687 Eh
Kinetic Energy 1082.87869706 Eh
Virial Ratio 2.00373966
Dispersion correction -0.013523443 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 17.31399 -15.17660 2.13738
y 2.36509 -0.24483 2.12026
z 5.59806 -3.23230 2.36576
μ [Debye] 9.73239

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1086.92828981 Eh
Final Single Point Energy -1086.94181326
CPCM Dielectric -0.04594277 Eh
Nuclear Repulsion 1255.65459075 Eh
Dispersion correction -0.013523443 Eh

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