GENERAL INFO

Title: Acynonapyr_CONF132_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348586
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 1.342878
F2 C32 1.343372
F3 C32 1.336583
F4 C33 1.339795
F5 C33 1.342270
F6 C33 1.336722
O7 C20 1.342674
O7 C16 1.432157
O8 C21 1.338635
O8 N10 1.420240
O9 C31 1.422640
O9 C22 1.345537
N10 C12 1.463373
N10 C13 1.466657
N11 C21 1.313446
N11 C29 1.329994
C12 C17 1.530117
C12 H36 1.092108
C12 C14 1.535552
C13 C15 1.531747
C13 C18 1.530289
C13 H37 1.090960
C14 H39 1.091986
C14 C16 1.525249
C14 H38 1.093190
C15 H40 1.092243
C15 H41 1.093231
C15 C16 1.519937
C16 H42 1.090733
C17 H43 1.091827
C17 C19 1.526949
C17 H44 1.092661
C18 C19 1.526638
C18 H46 1.091867
C18 H45 1.092991
C19 H48 1.091460
C19 H47 1.090196
C20 C23 1.383433
C20 C22 1.413811
C21 C24 1.400503
C22 C25 1.380394
C23 C26 1.391406
C23 H49 1.080418
C24 H50 1.081153
C24 C28 1.371651
C25 H51 1.082422
C25 C27 1.399221
C26 H52 1.080400
C26 C27 1.378520
C27 C32 1.490271
C28 H53 1.082194
C28 C30 1.397404
C29 C30 1.380059
C29 H54 1.082747
C30 C33 1.488148
C31 H55 1.095897
C31 H56 1.095834
C31 C34 1.513359
C34 C35 1.520567
C34 H58 1.092645
C34 H57 1.092644
C35 H59 1.091004
C35 H60 1.091000
C35 H61 1.089698

Solvation input

CPCM Dielectric -0.03629402Eh

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 -1864.66700646 Eh
Nuclear Repulsion 3764.67664827 Eh
Electronic Energy -5629.34365474 Eh
One Electron Energy -10048.59104969 Eh
Two Electron Energy 4419.24739495 Eh
Potential Energy -3722.04474461 Eh
Kinetic Energy 1857.37773815 Eh
Virial Ratio 2.00392449
Dispersion correction -0.030571491 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 15.53054 -15.33511 0.19543
y 5.21636 -5.11477 0.10159
z -11.32793 11.26776 -0.06017
μ [Debye] 0.58037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66700646 Eh
Final Single Point Energy -1864.69757795
CPCM Dielectric -0.03629402 Eh
Nuclear Repulsion 3764.67664827 Eh
Dispersion correction -0.030571491 Eh

Report data Creative Commons License
This HTML file Creative Commons License