GENERAL INFO

Title: spiroxamine_CONF221_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433803
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 1.424861
O1 C5 1.417969
O2 C12 1.412952
O2 C5 1.410303
N3 C18 1.457647
N3 C17 1.456192
N3 C16 1.451949
C4 C7 1.530204
C4 H22 1.100151
C4 C6 1.532226
C4 C8 1.551881
C5 C10 1.527166
C5 C9 1.517254
C6 H23 1.090740
C6 C9 1.526563
C6 H24 1.094317
C7 H26 1.091088
C7 C10 1.525345
C7 H25 1.092863
C8 C15 1.531720
C8 C13 1.530391
C8 C14 1.531246
C9 H28 1.094116
C9 H27 1.093197
C10 H30 1.093954
C10 H29 1.094374
C11 H31 1.095183
C11 C16 1.524427
C11 C12 1.531176
C12 H32 1.097412
C12 H33 1.089710
C13 H36 1.091608
C13 H34 1.092420
C13 H35 1.091412
C14 H38 1.090685
C14 H39 1.092284
C14 H37 1.093026
C15 H40 1.092935
C15 H42 1.092301
C15 H41 1.090662
C16 H44 1.092523
C16 H43 1.094166
C17 C19 1.521586
C17 H45 1.102736
C17 H46 1.094156
C18 C20 1.517610
C18 H48 1.098921
C18 H47 1.092993
C19 H49 1.092866
C19 C21 1.521680
C19 H50 1.093116
C20 H51 1.089464
C20 H53 1.090694
C20 H52 1.090590
C21 H56 1.091345
C21 H55 1.090265
C21 H54 1.091613

Solvation input

CPCM Dielectric -0.02052815Eh

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 -912.30367555 Eh
Nuclear Repulsion 1933.92315676 Eh
Electronic Energy -2846.22683231 Eh
One Electron Energy -5081.25886515 Eh
Two Electron Energy 2235.03203284 Eh
Potential Energy -1820.10696229 Eh
Kinetic Energy 907.80328674 Eh
Virial Ratio 2.00495745
Dispersion correction -0.030708653 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.65219 -3.85505 -0.20286
y -12.96173 12.97848 0.01675
z -1.17096 1.44762 0.27666
μ [Debye] 0.87304

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30367555 Eh
Final Single Point Energy -912.33438421
CPCM Dielectric -0.02052815 Eh
Nuclear Repulsion 1933.92315676 Eh
Dispersion correction -0.030708653 Eh

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