GENERAL INFO

Title: Acynonapyr_CONF148_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348577
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 1.343581
F2 C32 1.336171
F3 C32 1.343012
F4 C33 1.336423
F5 C33 1.341318
F6 C33 1.341923
O7 C16 1.434062
O7 C20 1.342502
O8 N10 1.419258
O8 C21 1.340447
O9 C22 1.345955
O9 C31 1.422688
N10 C13 1.462885
N10 C12 1.465000
N11 C21 1.312667
N11 C29 1.331109
C12 C14 1.535338
C12 C17 1.529443
C12 H36 1.091657
C13 C15 1.534734
C13 C18 1.530770
C13 H37 1.092066
C14 H38 1.093296
C14 C16 1.525719
C14 H39 1.091963
C15 C16 1.523145
C15 H40 1.092136
C15 H41 1.093276
C16 H42 1.091259
C17 H44 1.092775
C17 C19 1.526261
C17 H43 1.091591
C18 H45 1.092693
C18 H46 1.091717
C18 C19 1.527189
C19 H48 1.091639
C19 H47 1.090517
C20 C22 1.414251
C20 C23 1.383901
C21 C24 1.401279
C22 C25 1.379873
C23 H49 1.081012
C23 C26 1.393764
C24 H50 1.081141
C24 C28 1.371390
C25 C27 1.398537
C25 H51 1.082149
C26 H52 1.080742
C26 C27 1.379494
C27 C32 1.492291
C28 C30 1.398630
C28 H53 1.082645
C29 C30 1.379543
C29 H54 1.082493
C30 C33 1.488995
C31 H55 1.095976
C31 C34 1.512330
C31 H56 1.095860
C34 H57 1.092632
C34 C35 1.520897
C34 H58 1.092596
C35 H59 1.091062
C35 H60 1.091091
C35 H61 1.089533

Solvation input

CPCM Dielectric -0.03641129Eh

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 -1864.66696604 Eh
Nuclear Repulsion 3763.26889787 Eh
Electronic Energy -5627.93586391 Eh
One Electron Energy -10045.81232657 Eh
Two Electron Energy 4417.87646266 Eh
Potential Energy -3721.99826618 Eh
Kinetic Energy 1857.33130014 Eh
Virial Ratio 2.00394957
Dispersion correction -0.030461311 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 18.47023 -18.25166 0.21858
y 30.03253 -29.02100 1.01152
z -13.64445 13.11053 -0.53392
μ [Debye] 2.95988

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1864.66696604 Eh
Final Single Point Energy -1864.69742735
CPCM Dielectric -0.03641129 Eh
Nuclear Repulsion 3763.26889787 Eh
Dispersion correction -0.030461311 Eh

Report data Creative Commons License
This HTML file Creative Commons License