GENERAL INFO

Title: spiroxamine_CONF472_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433755
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 1.411345
O1 C11 1.421502
O2 C5 1.409576
O2 C12 1.416290
N3 C16 1.450326
N3 C17 1.459305
N3 C18 1.456169
C4 C7 1.531781
C4 C6 1.532178
C4 H22 1.100115
C4 C8 1.551583
C5 C10 1.515819
C5 C9 1.525542
C6 H23 1.091030
C6 C9 1.525131
C6 H24 1.093844
C7 H26 1.090587
C7 C10 1.526159
C7 H25 1.094127
C8 C13 1.529951
C8 C14 1.531698
C8 C15 1.531859
C9 H28 1.094262
C9 H27 1.094318
C10 H30 1.093249
C10 H29 1.093806
C11 C16 1.534184
C11 C12 1.542014
C11 H31 1.096451
C12 H33 1.094615
C12 H32 1.090425
C13 H36 1.091752
C13 H35 1.092432
C13 H34 1.091098
C14 H38 1.090644
C14 H39 1.092233
C14 H37 1.092756
C15 H41 1.090653
C15 H42 1.092198
C15 H40 1.093002
C16 H43 1.093955
C16 H44 1.092712
C17 H46 1.093144
C17 C19 1.523185
C17 H45 1.101275
C18 H47 1.102165
C18 C20 1.518155
C18 H48 1.091114
C19 H49 1.093255
C19 H50 1.092701
C19 C21 1.520992
C20 H52 1.090297
C20 H53 1.090213
C20 H51 1.090430
C21 H56 1.091594
C21 H54 1.090337
C21 H55 1.091701

Solvation input

CPCM Dielectric -0.02117393Eh

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 -912.30291523 Eh
Nuclear Repulsion 1870.03011125 Eh
Electronic Energy -2782.33302648 Eh
One Electron Energy -4953.31651089 Eh
Two Electron Energy 2170.98348441 Eh
Potential Energy -1820.10656249 Eh
Kinetic Energy 907.80364726 Eh
Virial Ratio 2.00495621
Dispersion correction -0.028017025 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.33672 -2.46743 -0.13070
y -11.11684 10.93242 -0.18442
z -3.27436 2.24260 -1.03176
μ [Debye] 2.68472

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30291523 Eh
Final Single Point Energy -912.33093225
CPCM Dielectric -0.02117393 Eh
Nuclear Repulsion 1870.03011125 Eh
Dispersion correction -0.028017025 Eh

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