GENERAL INFO

Title: spiroxamine_CONF62_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433729
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 1.419494
O1 C5 1.420029
O2 C12 1.416732
O2 C5 1.413523
N3 C17 1.455346
N3 C18 1.457859
N3 C16 1.452973
C4 H22 1.100225
C4 C6 1.531836
C4 C7 1.531798
C4 C8 1.551305
C5 C9 1.519932
C5 C10 1.522258
C6 C9 1.526424
C6 H23 1.090937
C6 H24 1.093902
C7 H25 1.094562
C7 H26 1.090802
C7 C10 1.526058
C8 C14 1.531737
C8 C13 1.529776
C8 C15 1.531712
C9 H28 1.094274
C9 H27 1.093640
C10 H30 1.093912
C10 H29 1.094210
C11 C12 1.515431
C11 H31 1.099166
C11 C16 1.518700
C12 H33 1.090078
C12 H32 1.094634
C13 H36 1.091325
C13 H35 1.091534
C13 H34 1.092479
C14 H37 1.092973
C14 H38 1.090662
C14 H39 1.092266
C15 H41 1.093019
C15 H40 1.092297
C15 H42 1.090608
C16 H44 1.093376
C16 H43 1.096780
C17 C19 1.521088
C17 H46 1.093946
C17 H45 1.101657
C18 C20 1.525442
C18 H47 1.091046
C18 H48 1.093658
C19 H50 1.093172
C19 H49 1.093887
C19 C21 1.521063
C20 H53 1.091046
C20 H52 1.091426
C20 H51 1.090713
C21 H54 1.091592
C21 H56 1.091672
C21 H55 1.090330

Solvation input

CPCM Dielectric -0.01965412Eh

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 -912.30196686 Eh
Nuclear Repulsion 1913.67363357 Eh
Electronic Energy -2825.97560044 Eh
One Electron Energy -5041.40088258 Eh
Two Electron Energy 2215.42528215 Eh
Potential Energy -1820.11101602 Eh
Kinetic Energy 907.80904915 Eh
Virial Ratio 2.00494919
Dispersion correction -0.029481838 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.84992 -1.62055 -0.77063
y -13.02072 12.71416 -0.30655
z -2.13170 1.80539 -0.32631
μ [Debye] 2.26538

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30196686 Eh
Final Single Point Energy -912.3314487
CPCM Dielectric -0.01965412 Eh
Nuclear Repulsion 1913.67363357 Eh
Dispersion correction -0.029481838 Eh

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