GENERAL INFO

Title: spiroxamine_CONF383_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433916
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 1.420297
O1 C5 1.415967
O2 C12 1.410786
O2 C5 1.407473
N3 C17 1.452667
N3 C18 1.452937
N3 C16 1.453763
C4 C7 1.530882
C4 H22 1.100391
C4 C6 1.532353
C4 C8 1.552437
C5 C10 1.528672
C5 C9 1.516673
C6 H23 1.091045
C6 C9 1.527364
C6 H24 1.094278
C7 H26 1.091506
C7 C10 1.524302
C7 H25 1.093269
C8 C15 1.531919
C8 C13 1.530790
C8 C14 1.531909
C9 H28 1.094310
C9 H27 1.093437
C10 H30 1.093712
C10 H29 1.094853
C11 H31 1.095578
C11 C12 1.533542
C11 C16 1.523665
C12 H32 1.098001
C12 H33 1.090472
C13 H35 1.091865
C13 H36 1.092785
C13 H34 1.091581
C14 H37 1.090981
C14 H38 1.092555
C14 H39 1.093342
C15 H42 1.093154
C15 H41 1.092515
C15 H40 1.090992
C16 H44 1.096270
C16 H43 1.096857
C17 H45 1.101895
C17 H46 1.094023
C17 C19 1.522539
C18 H47 1.093728
C18 H48 1.093744
C18 C20 1.525795
C19 H50 1.093482
C19 C21 1.520653
C19 H49 1.091052
C20 H52 1.091588
C20 H53 1.091397
C20 H51 1.091819
C21 H55 1.091120
C21 H56 1.092322
C21 H54 1.092069

Solvation input

CPCM Dielectric -0.01763274Eh

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 -912.31109558 Eh
Nuclear Repulsion 1938.79376104 Eh
Electronic Energy -2851.10485662 Eh
One Electron Energy -5091.26302138 Eh
Two Electron Energy 2240.15816476 Eh
Potential Energy -1820.09967158 Eh
Kinetic Energy 907.78857600 Eh
Virial Ratio 2.00498191
Dispersion correction -0.030915909 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.08758 -3.72998 -0.64240
y -18.18026 17.99285 -0.18740
z 3.71526 -2.84430 0.87096
μ [Debye] 2.79177

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31109558 Eh
Final Single Point Energy -912.34201149
CPCM Dielectric -0.01763274 Eh
Nuclear Repulsion 1938.79376104 Eh
Dispersion correction -0.030915909 Eh

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