GENERAL INFO

Title: Profenofos_CONF295_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/395301
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15BrClO3PS
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
Br1 C18 1.883457
Cl2 C13 1.720833
S3 P4 2.070518
S3 C8 1.837180
P4 O7 1.478668
P4 O5 1.630728
P4 O6 1.580568
O5 C11 1.368954
O6 C12 1.448855
C8 C9 1.516220
C8 H20 1.088878
C8 H19 1.090069
C9 H21 1.093631
C9 H22 1.092001
C9 C10 1.517988
C10 H24 1.090692
C10 H23 1.090177
C10 H25 1.090047
C11 C13 1.389651
C11 C14 1.384245
C12 C15 1.506347
C12 H26 1.091890
C12 H27 1.088944
C13 C16 1.384894
C14 C17 1.385567
C14 H28 1.081655
C15 H29 1.089811
C15 H30 1.090326
C15 H31 1.089916
C16 C18 1.386540
C16 H32 1.081473
C17 C18 1.386397
C17 H33 1.081137

Solvation input

CPCM Dielectric -0.02498950Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Br 3.0600
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -4428.05474504 Eh
Nuclear Repulsion 2263.21576024 Eh
Electronic Energy -6691.27050528 Eh
One Electron Energy -10638.67326196 Eh
Two Electron Energy 3947.40275669 Eh
Potential Energy -8847.47848661 Eh
Kinetic Energy 4419.42374157 Eh
Virial Ratio 2.00195297
Dispersion correction -0.018251275 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.92184 82.29268 -0.62916
y -10.46384 10.30470 -0.15914
z -3.50476 4.95470 1.44994
μ [Debye] 4.03778

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4428.05474504 Eh
Final Single Point Energy -4428.07299631
CPCM Dielectric -0.0249895 Eh
Nuclear Repulsion 2263.21576024 Eh
Dispersion correction -0.018251275 Eh

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