GENERAL INFO

Title: Acynonapyr_CONF497_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348554
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H26F6N2O3
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 C32 1.343727
F2 C32 1.342783
F3 C32 1.336678
F4 C33 1.335910
F5 C33 1.342271
F6 C33 1.341102
O7 C16 1.433467
O7 C20 1.343396
O8 C21 1.344027
O8 N10 1.415413
O9 C31 1.422925
O9 C22 1.344518
N10 C12 1.464874
N10 C13 1.462823
N11 C21 1.319112
N11 C29 1.325887
C12 C17 1.530023
C12 H36 1.092791
C12 C14 1.534266
C13 C18 1.530456
C13 H37 1.092064
C13 C15 1.534927
C14 H39 1.092004
C14 H38 1.093188
C14 C16 1.522534
C15 H40 1.091859
C15 C16 1.526056
C15 H41 1.093421
C16 H42 1.091178
C17 H43 1.091659
C17 C19 1.527134
C17 H44 1.093151
C18 H46 1.091674
C18 H45 1.092792
C18 C19 1.526968
C19 H48 1.091604
C19 H47 1.090407
C20 C23 1.383692
C20 C22 1.413900
C21 C24 1.395725
C22 C25 1.380502
C23 C26 1.392955
C23 H49 1.080867
C24 C28 1.376443
C24 H50 1.077987
C25 C27 1.398927
C25 H51 1.082085
C26 C27 1.379405
C26 H52 1.080721
C27 C32 1.491914
C28 H53 1.082317
C28 C30 1.392959
C29 C30 1.383497
C29 H54 1.082744
C30 C33 1.489055
C31 H56 1.096150
C31 C34 1.512136
C31 H55 1.095418
C34 H58 1.093148
C34 H57 1.092460
C34 C35 1.521274
C35 H59 1.090365
C35 H60 1.090305
C35 H61 1.091619

Solvation input

CPCM Dielectric -0.03824848Eh

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 -1864.66852627 Eh
Nuclear Repulsion 3778.50263945 Eh
Electronic Energy -5643.17116572 Eh
One Electron Energy -10076.18837037 Eh
Two Electron Energy 4433.01720465 Eh
Potential Energy -3722.01409226 Eh
Kinetic Energy 1857.34556599 Eh
Virial Ratio 2.00394270
Dispersion correction -0.031279505 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 12.13739 -12.55217 -0.41479
y 17.75910 -16.92368 0.83542
z -11.20984 9.09488 -2.11496
μ [Debye] 5.87536

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66852627 Eh
Final Single Point Energy -1864.69980577
CPCM Dielectric -0.03824848 Eh
Nuclear Repulsion 3778.50263945 Eh
Dispersion correction -0.031279505 Eh

Report data Creative Commons License
This HTML file Creative Commons License