GENERAL INFO

Title: spiroxamine_CONF47_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433756
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 1.421993
O1 C5 1.423807
O2 C12 1.415709
O2 C5 1.412208
N3 C18 1.457241
N3 C17 1.455522
N3 C16 1.452908
C4 H22 1.100283
C4 C6 1.531426
C4 C7 1.531612
C4 C8 1.551996
C5 C9 1.523690
C5 C10 1.519421
C6 H23 1.090982
C6 H24 1.094085
C6 C9 1.526085
C7 C10 1.525657
C7 H26 1.090885
C7 H25 1.094148
C8 C13 1.529618
C8 C15 1.531656
C8 C14 1.531789
C9 H27 1.093866
C9 H28 1.094264
C10 H30 1.093656
C10 H29 1.094204
C11 H31 1.093546
C11 C12 1.517368
C11 C16 1.525873
C12 H33 1.096128
C12 H32 1.089482
C13 H34 1.092420
C13 H36 1.091441
C13 H35 1.091476
C14 H38 1.090656
C14 H39 1.092220
C14 H37 1.092923
C15 H40 1.092195
C15 H42 1.090645
C15 H41 1.092949
C16 H44 1.098640
C16 H43 1.092465
C17 H46 1.101407
C17 H45 1.093845
C17 C19 1.522799
C18 H47 1.093424
C18 H48 1.092934
C18 C20 1.525150
C19 H50 1.093652
C19 H49 1.092912
C19 C21 1.521169
C20 H53 1.090860
C20 H52 1.090947
C20 H51 1.090707
C21 H55 1.091609
C21 H54 1.090309
C21 H56 1.091599

Solvation input

CPCM Dielectric -0.01820574Eh

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 -912.30351771 Eh
Nuclear Repulsion 1879.29869541 Eh
Electronic Energy -2791.60221312 Eh
One Electron Energy -4972.29189290 Eh
Two Electron Energy 2180.68967978 Eh
Potential Energy -1820.10710687 Eh
Kinetic Energy 907.80358917 Eh
Virial Ratio 2.00495694
Dispersion correction -0.028468430 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.25553 -2.64604 -0.39051
y -9.66992 9.47567 -0.19425
z -1.60474 1.32654 -0.27820
μ [Debye] 1.31494

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30351771 Eh
Final Single Point Energy -912.33198614
CPCM Dielectric -0.01820574 Eh
Nuclear Repulsion 1879.29869541 Eh
Dispersion correction -0.028468430 Eh

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