GENERAL INFO

Title: spiroxamine_CONF152_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433978
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C18H35NO2
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 C5 1.415430
O1 C11 1.421906
O2 C5 1.407417
O2 C12 1.410168
N3 C17 1.454537
N3 C18 1.450478
N3 C16 1.443179
C4 C7 1.531713
C4 H22 1.100395
C4 C6 1.532549
C4 C8 1.552014
C5 C10 1.527900
C5 C9 1.516755
C6 H23 1.090894
C6 C9 1.527171
C6 H24 1.094548
C7 H26 1.091533
C7 C10 1.524531
C7 H25 1.094345
C8 C14 1.532198
C8 C15 1.530384
C8 C13 1.531778
C9 H28 1.094393
C9 H27 1.093562
C10 H29 1.094586
C10 H30 1.093668
C11 H31 1.095969
C11 C16 1.527765
C11 C12 1.532751
C12 H33 1.090189
C12 H32 1.097845
C13 H34 1.090934
C13 H36 1.092459
C13 H35 1.093170
C14 H37 1.093242
C14 H38 1.092570
C14 H39 1.090920
C15 H40 1.092004
C15 H41 1.092747
C15 H42 1.091308
C16 H44 1.095970
C16 H43 1.095774
C17 H45 1.099361
C17 H46 1.093241
C17 C19 1.523892
C18 C20 1.519410
C18 H47 1.100311
C18 H48 1.092230
C19 C21 1.520459
C19 H50 1.093766
C19 H49 1.094382
C20 H53 1.091229
C20 H52 1.091157
C20 H51 1.090904
C21 H56 1.090911
C21 H54 1.092292
C21 H55 1.092039

Solvation input

CPCM Dielectric -0.01667538Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31306002 Eh
Nuclear Repulsion 1905.20889637 Eh
Electronic Energy -2817.52195639 Eh
One Electron Energy -5023.81234931 Eh
Two Electron Energy 2206.29039293 Eh
Potential Energy -1820.10719593 Eh
Kinetic Energy 907.79413592 Eh
Virial Ratio 2.00497792
Dispersion correction -0.029347043 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.96610 -1.20213 -0.23603
y -15.39056 15.38594 -0.00462
z -1.01692 1.31102 0.29410
μ [Debye] 0.95860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31306002 Eh
Final Single Point Energy -912.34240706
CPCM Dielectric -0.01667538 Eh
Nuclear Repulsion 1905.20889637 Eh
Dispersion correction -0.029347043 Eh

Report data Creative Commons License
This HTML file Creative Commons License