GENERAL INFO

Title: spiroxamine_CONF208_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433967
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 C11 1.418448
O1 C5 1.417727
O2 C12 1.410397
O2 C5 1.412689
N3 C17 1.456367
N3 C18 1.457677
N3 C16 1.450458
C4 H22 1.100398
C4 C6 1.532246
C4 C7 1.532118
C4 C8 1.552509
C5 C10 1.522843
C5 C9 1.520361
C6 H23 1.090938
C6 C9 1.526799
C6 H24 1.094632
C7 H26 1.091484
C7 C10 1.525407
C7 H25 1.093975
C8 C15 1.530096
C8 C14 1.531572
C8 C13 1.532155
C9 H27 1.093955
C9 H28 1.094643
C10 H29 1.094476
C10 H30 1.094068
C11 H31 1.098254
C11 C12 1.518836
C11 C16 1.518005
C12 H33 1.090617
C12 H32 1.098779
C13 H34 1.092575
C13 H35 1.090872
C13 H36 1.093213
C14 H39 1.093141
C14 H38 1.090900
C14 H37 1.092644
C15 H41 1.091438
C15 H40 1.092755
C15 H42 1.091969
C16 H44 1.103327
C16 H43 1.093059
C17 H46 1.103034
C17 H45 1.092011
C17 C19 1.523763
C18 C20 1.519155
C18 H47 1.088358
C18 H48 1.102705
C19 C21 1.520356
C19 H50 1.093642
C19 H49 1.093841
C20 H51 1.091134
C20 H53 1.090844
C20 H52 1.090941
C21 H55 1.091058
C21 H54 1.089996
C21 H56 1.092485

Solvation input

CPCM Dielectric -0.01482491Eh

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 -912.31494737 Eh
Nuclear Repulsion 1895.61894472 Eh
Electronic Energy -2807.93389209 Eh
One Electron Energy -5004.82284164 Eh
Two Electron Energy 2196.88894955 Eh
Potential Energy -1820.11007888 Eh
Kinetic Energy 907.79513151 Eh
Virial Ratio 2.00497889
Dispersion correction -0.028642179 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.77680 -2.10675 -0.32995
y -13.96557 13.81786 -0.14771
z -2.56238 3.13586 0.57348
μ [Debye] 1.72311

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31494737 Eh
Final Single Point Energy -912.34358955
CPCM Dielectric -0.01482491 Eh
Nuclear Repulsion 1895.61894472 Eh
Dispersion correction -0.028642179 Eh

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