GENERAL INFO

Title: spiroxamine_CONF11_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433824
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 1.422141
O1 C5 1.414964
O2 C12 1.413898
O2 C5 1.409856
N3 C17 1.454220
N3 C18 1.451653
N3 C16 1.446396
C4 H22 1.100182
C4 C7 1.531460
C4 C6 1.532058
C4 C8 1.551021
C5 C10 1.526646
C5 C9 1.516360
C6 H24 1.094577
C6 H23 1.090609
C6 C9 1.527351
C7 H26 1.091219
C7 C10 1.525509
C7 H25 1.094688
C8 C15 1.531357
C8 C13 1.529497
C8 C14 1.531422
C9 H27 1.093217
C9 H28 1.093829
C10 H30 1.093690
C10 H29 1.094345
C11 H31 1.095391
C11 C12 1.533579
C11 C16 1.524893
C12 H32 1.097514
C12 H33 1.090057
C13 H35 1.091703
C13 H36 1.092483
C13 H34 1.091444
C14 H37 1.090754
C14 H38 1.092257
C14 H39 1.092990
C15 H42 1.092814
C15 H41 1.092235
C15 H40 1.090739
C16 H44 1.094591
C16 H43 1.094756
C17 H45 1.094181
C17 H46 1.097426
C17 C19 1.529919
C18 H48 1.093792
C18 H47 1.099917
C18 C20 1.519444
C19 H50 1.093171
C19 C21 1.522148
C19 H49 1.089775
C20 H53 1.090583
C20 H51 1.090597
C20 H52 1.090661
C21 H56 1.091678
C21 H55 1.090357
C21 H54 1.091331

Solvation input

CPCM Dielectric -0.01931798Eh

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 -912.30001145 Eh
Nuclear Repulsion 1960.01219979 Eh
Electronic Energy -2872.31221123 Eh
One Electron Energy -5133.51194448 Eh
Two Electron Energy 2261.19973325 Eh
Potential Energy -1820.10984454 Eh
Kinetic Energy 907.80983309 Eh
Virial Ratio 2.00494617
Dispersion correction -0.031896214 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.68326 -4.93209 -0.24883
y -15.64841 15.69412 0.04571
z -0.06371 0.30331 0.23960
μ [Debye] 0.88568

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30001145 Eh
Final Single Point Energy -912.33190766
CPCM Dielectric -0.01931798 Eh
Nuclear Repulsion 1960.01219979 Eh
Dispersion correction -0.031896214 Eh

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