GENERAL INFO

Title: Pyflubumide_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347204
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C25H31F6N3O3
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
F1 C21 1.329382
F2 C21 1.330973
F3 C21 1.333889
F4 C22 1.333328
F5 C22 1.330576
F6 C22 1.335450
O7 C30 1.426216
O7 C13 1.389256
O8 C26 1.211512
O9 C28 1.216421
N10 C28 1.406661
N10 C19 1.422178
N10 C26 1.400424
N11 C37 1.443973
N11 N12 1.341162
N11 C31 1.336145
N12 C32 1.314728
C13 C22 1.571140
C13 C14 1.537422
C13 C21 1.551224
C14 C15 1.407116
C14 C20 1.401143
C15 C18 1.398014
C15 C16 1.517059
C16 H39 1.084317
C16 H38 1.094936
C16 C17 1.538315
C17 C24 1.523944
C17 H40 1.094082
C17 C25 1.522833
C18 H41 1.082216
C18 C19 1.379561
C19 C23 1.386101
C20 H42 1.078435
C20 C23 1.377096
C23 H43 1.081560
C24 H46 1.091218
C24 H44 1.091432
C24 H45 1.092569
C25 H47 1.091224
C25 H48 1.091248
C25 H49 1.091368
C26 C27 1.513459
C27 C34 1.530896
C27 H50 1.088616
C27 C33 1.524488
C28 C29 1.452475
C29 C31 1.391147
C29 C32 1.417178
C30 H53 1.090318
C30 H51 1.087330
C30 H52 1.091254
C31 C35 1.482529
C32 C36 1.487353
C33 H54 1.090188
C33 H56 1.089639
C33 H55 1.089763
C34 H59 1.089890
C34 H58 1.091320
C34 H57 1.089770
C35 H60 1.086308
C35 H61 1.091564
C35 H62 1.090731
C36 H64 1.090848
C36 H63 1.088914
C36 H65 1.089264
C37 H67 1.085078
C37 H66 1.088207
C37 H68 1.089182

Solvation input

CPCM Dielectric -0.04695868Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1960.59785257 Eh
Nuclear Repulsion 4755.97495119 Eh
Electronic Energy -6716.57280376 Eh
One Electron Energy -12157.49928277 Eh
Two Electron Energy 5440.92647901 Eh
Potential Energy -3913.39089539 Eh
Kinetic Energy 1952.79304282 Eh
Virial Ratio 2.00399674
Dispersion correction -0.047570691 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 60.58687 -59.47661 1.11026
y 21.68293 -19.52377 2.15916
z -26.89704 25.81137 -1.08566
μ [Debye] 6.76009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1960.59785257 Eh
Final Single Point Energy -1960.64542326
CPCM Dielectric -0.04695868 Eh
Nuclear Repulsion 4755.97495119 Eh
Dispersion correction -0.047570691 Eh

Report data Creative Commons License
This HTML file Creative Commons License