GENERAL INFO

Title: coumoxystrobin_CONF45_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/422725
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C26H28O6
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
O1 C13 1.352582
O1 C14 1.356609
O2 C18 1.343998
O2 C21 1.415352
O3 C14 1.212965
O4 C29 1.329853
O4 C31 1.425432
O5 C30 1.323693
O5 C32 1.425863
O6 C29 1.216004
C7 H34 1.091164
C7 H33 1.090252
C7 C8 1.504323
C7 C9 1.531916
C8 C14 1.451276
C8 C10 1.360890
C9 H35 1.094645
C9 H36 1.094132
C9 C12 1.523140
C10 C15 1.493362
C10 C11 1.444468
C11 C16 1.403416
C11 C13 1.388751
C12 C20 1.521190
C12 H37 1.094510
C12 H38 1.093621
C13 C17 1.387608
C15 H40 1.085309
C15 H41 1.090791
C15 H39 1.091950
C16 H42 1.081265
C16 C19 1.373074
C17 C18 1.384758
C17 H43 1.081292
C18 C19 1.402301
C19 H44 1.082347
C20 H46 1.091800
C20 H47 1.091712
C20 H45 1.090481
C21 H49 1.094863
C21 C22 1.511496
C21 H48 1.091194
C22 C24 1.393410
C22 C23 1.401084
C23 C26 1.480741
C23 C25 1.396526
C24 H50 1.083912
C24 C27 1.384739
C25 H51 1.082787
C25 C28 1.384745
C26 C29 1.462237
C26 C30 1.346525
C27 C28 1.387001
C27 H52 1.082046
C28 H53 1.081985
C30 H54 1.087117
C31 H55 1.086401
C31 H56 1.090026
C31 H57 1.090171
C32 H58 1.090708
C32 H59 1.087264
C32 H60 1.090631

Solvation input

CPCM Dielectric -0.05667668Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1459.12420720 Eh
Nuclear Repulsion 3410.76480596 Eh
Electronic Energy -4869.88901316 Eh
One Electron Energy -8772.74586931 Eh
Two Electron Energy 3902.85685615 Eh
Potential Energy -2911.96853132 Eh
Kinetic Energy 1452.84432412 Eh
Virial Ratio 2.00432247
Dispersion correction -0.038023898 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 22.92327 -23.14885 -0.22558
y -17.44538 16.89294 -0.55244
z 3.27502 -1.35508 1.91993
μ [Debye] 5.11036

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1459.1242072 Eh
Final Single Point Energy -1459.16223109
CPCM Dielectric -0.05667668 Eh
Nuclear Repulsion 3410.76480596 Eh
Dispersion correction -0.038023898 Eh

Report data Creative Commons License
This HTML file Creative Commons License