GENERAL INFO

Title: spiroxamine_CONF231_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433957
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 1.420340
O1 C5 1.419068
O2 C12 1.411784
O2 C5 1.408846
N3 C16 1.443511
N3 C18 1.449631
N3 C17 1.454554
C4 C7 1.532248
C4 H22 1.100336
C4 C6 1.531934
C4 C8 1.552014
C5 C9 1.524614
C5 C10 1.520390
C6 C9 1.526007
C6 H23 1.091172
C6 H24 1.094219
C7 C10 1.525873
C7 H25 1.094555
C7 H26 1.091136
C8 C14 1.532187
C8 C15 1.529540
C8 C13 1.532667
C9 H28 1.094672
C9 H27 1.094244
C10 H30 1.093926
C10 H29 1.094518
C11 C12 1.524094
C11 H31 1.094503
C11 C16 1.529758
C12 H32 1.091714
C12 H33 1.096399
C13 H36 1.092472
C13 H35 1.093221
C13 H34 1.090812
C14 H37 1.093197
C14 H38 1.092511
C14 H39 1.090776
C15 H40 1.092675
C15 H42 1.091549
C15 H41 1.091704
C16 H43 1.095638
C16 H44 1.095965
C17 C19 1.523898
C17 H46 1.094378
C17 H45 1.097895
C18 H48 1.092462
C18 C20 1.519867
C18 H47 1.099943
C19 C21 1.520559
C19 H50 1.093558
C19 H49 1.094287
C20 H52 1.091561
C20 H51 1.090860
C20 H53 1.091359
C21 H56 1.090821
C21 H54 1.092297
C21 H55 1.092103

Solvation input

CPCM Dielectric -0.01574644Eh

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 -912.31186307 Eh
Nuclear Repulsion 1901.95666477 Eh
Electronic Energy -2814.26852784 Eh
One Electron Energy -5017.48017999 Eh
Two Electron Energy 2203.21165215 Eh
Potential Energy -1820.10191956 Eh
Kinetic Energy 907.79005650 Eh
Virial Ratio 2.00498111
Dispersion correction -0.029362678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.90715 -2.06129 -0.15414
y -14.52911 14.73088 0.20177
z -2.77318 2.23728 -0.53591
μ [Debye] 1.50732

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31186307 Eh
Final Single Point Energy -912.34122575
CPCM Dielectric -0.01574644 Eh
Nuclear Repulsion 1901.95666477 Eh
Dispersion correction -0.029362678 Eh

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