GENERAL INFO

Title: spiroxamine_CONF499_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433747
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 C5 1.424168
O1 C11 1.421947
O2 C5 1.410898
O2 C12 1.415520
N3 C16 1.452940
N3 C18 1.459516
N3 C17 1.458060
C4 H22 1.100409
C4 C6 1.531654
C4 C8 1.550719
C4 C7 1.531589
C5 C9 1.524080
C5 C10 1.519736
C6 H23 1.090835
C6 H24 1.094478
C6 C9 1.526418
C7 H26 1.090951
C7 H25 1.094321
C7 C10 1.525502
C8 C15 1.529802
C8 C14 1.532121
C8 C13 1.531645
C9 H28 1.094249
C9 H27 1.093880
C10 H29 1.094267
C10 H30 1.093520
C11 C16 1.526190
C11 C12 1.519118
C11 H31 1.092439
C12 H32 1.088773
C12 H33 1.095857
C13 H35 1.092249
C13 H34 1.092926
C13 H36 1.090717
C14 H38 1.092154
C14 H39 1.090556
C14 H37 1.092824
C15 H42 1.092480
C15 H40 1.091331
C15 H41 1.091698
C16 H43 1.094553
C16 H44 1.101923
C17 C19 1.521242
C17 H46 1.094279
C17 H45 1.102349
C18 H47 1.090866
C18 H48 1.092213
C18 C20 1.524042
C19 C21 1.522096
C19 H49 1.092487
C19 H50 1.093025
C20 H52 1.091076
C20 H53 1.091033
C20 H51 1.090825
C21 H54 1.090213
C21 H56 1.091518
C21 H55 1.091460

Solvation input

CPCM Dielectric -0.01935513Eh

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 -912.30277989 Eh
Nuclear Repulsion 1863.70438806 Eh
Electronic Energy -2776.00716794 Eh
One Electron Energy -4941.00024738 Eh
Two Electron Energy 2164.99307944 Eh
Potential Energy -1820.10009523 Eh
Kinetic Energy 907.79731534 Eh
Virial Ratio 2.00496307
Dispersion correction -0.028117073 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.94236 -1.37186 -0.42950
y -10.78115 10.60334 -0.17781
z -1.98616 1.48277 -0.50338
μ [Debye] 1.74161

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30277989 Eh
Final Single Point Energy -912.33089696
CPCM Dielectric -0.01935513 Eh
Nuclear Repulsion 1863.70438806 Eh
Dispersion correction -0.028117073 Eh

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