GENERAL INFO

Title: spiroxamine_CONF818_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433703
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 1.413951
O1 C5 1.418150
O2 C12 1.415835
O2 C5 1.414211
N3 C16 1.450874
N3 C17 1.457322
N3 C18 1.457566
C4 C7 1.533010
C4 H22 1.100127
C4 C6 1.533067
C4 C8 1.552609
C5 C10 1.520529
C5 C9 1.521219
C6 H23 1.090873
C6 C9 1.527314
C6 H24 1.093799
C7 H26 1.091154
C7 C10 1.525019
C7 H25 1.094063
C8 C15 1.531728
C8 C13 1.530463
C8 C14 1.531775
C9 H28 1.094129
C9 H27 1.093799
C10 H30 1.093354
C10 H29 1.094258
C11 C12 1.520712
C11 H31 1.092022
C11 C16 1.528378
C12 H33 1.095508
C12 H32 1.091165
C13 H36 1.091269
C13 H34 1.091551
C13 H35 1.092491
C14 H37 1.090592
C14 H38 1.092283
C14 H39 1.092969
C15 H41 1.092840
C15 H40 1.092221
C15 H42 1.090672
C16 H43 1.103947
C16 H44 1.092144
C17 C19 1.523250
C17 H46 1.091024
C17 H45 1.102615
C18 H48 1.091220
C18 H47 1.102602
C18 C20 1.518626
C19 H49 1.093220
C19 H50 1.093229
C19 C21 1.520663
C20 H52 1.090208
C20 H51 1.090714
C20 H53 1.090665
C21 H54 1.091410
C21 H56 1.091765
C21 H55 1.090290

Solvation input

CPCM Dielectric -0.02239312Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30186757 Eh
Nuclear Repulsion 1948.83145546 Eh
Electronic Energy -2861.13332302 Eh
One Electron Energy -5112.00605366 Eh
Two Electron Energy 2250.87273064 Eh
Potential Energy -1820.10431476 Eh
Kinetic Energy 907.80244719 Eh
Virial Ratio 2.00495639
Dispersion correction -0.029975084 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.40218 -4.19086 -0.78868
y -16.63852 16.73829 0.09977
z 1.66142 -1.97629 -0.31487
μ [Debye] 2.17337

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30186757 Eh
Final Single Point Energy -912.33184265
CPCM Dielectric -0.02239312 Eh
Nuclear Repulsion 1948.83145546 Eh
Dispersion correction -0.029975084 Eh

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