GENERAL INFO

Title: spiroxamine_CONF715_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433860
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 1.415709
O1 C5 1.412864
O2 C12 1.412846
O2 C5 1.406978
N3 C17 1.454456
N3 C18 1.453362
N3 C16 1.447589
C4 C7 1.531923
C4 H22 1.100230
C4 C6 1.532851
C4 C8 1.553568
C5 C10 1.526930
C5 C9 1.517272
C6 H23 1.091336
C6 C9 1.527259
C6 H24 1.093485
C7 C10 1.525333
C7 H25 1.093732
C7 H26 1.091285
C8 C15 1.531502
C8 C14 1.531769
C8 C13 1.530403
C9 H28 1.094147
C9 H27 1.093484
C10 H30 1.093855
C10 H29 1.094833
C11 C16 1.521208
C11 H31 1.094644
C11 C12 1.538288
C12 H32 1.097241
C12 H33 1.090422
C13 H36 1.092887
C13 H35 1.091403
C13 H34 1.091879
C14 H38 1.090828
C14 H39 1.092443
C14 H37 1.093230
C15 H41 1.093101
C15 H40 1.092621
C15 H42 1.090934
C16 H43 1.104100
C16 H44 1.092092
C17 H45 1.102482
C17 H46 1.093669
C17 C19 1.524028
C18 C20 1.525045
C18 H48 1.093174
C18 H47 1.092994
C19 H49 1.093454
C19 C21 1.521267
C19 H50 1.093413
C20 H52 1.091518
C20 H51 1.091289
C20 H53 1.091609
C21 H56 1.091754
C21 H55 1.092050
C21 H54 1.090628

Solvation input

CPCM Dielectric -0.01958075Eh

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 -912.31334128 Eh
Nuclear Repulsion 1941.50531257 Eh
Electronic Energy -2853.81865385 Eh
One Electron Energy -5096.87083359 Eh
Two Electron Energy 2243.05217975 Eh
Potential Energy -1820.10151660 Eh
Kinetic Energy 907.78817532 Eh
Virial Ratio 2.00498483
Dispersion correction -0.030089113 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.15923 -2.01449 -0.85527
y -17.98165 17.72961 -0.25204
z 1.37446 -0.91504 0.45942
μ [Debye] 2.54951

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31334128 Eh
Final Single Point Energy -912.34343039
CPCM Dielectric -0.01958075 Eh
Nuclear Repulsion 1941.50531257 Eh
Dispersion correction -0.030089113 Eh

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