GENERAL INFO

Title: spiroxamine_CONF234_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433800
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 1.424173
O1 C5 1.418153
O2 C12 1.412722
O2 C5 1.410200
N3 C18 1.457524
N3 C17 1.455796
N3 C16 1.451935
C4 C7 1.530770
C4 H22 1.100189
C4 C6 1.532186
C4 C8 1.552182
C5 C10 1.526363
C5 C9 1.517602
C6 H23 1.090767
C6 C9 1.526218
C6 H24 1.094188
C7 H26 1.090995
C7 C10 1.525618
C7 H25 1.093086
C8 C15 1.531633
C8 C13 1.530185
C8 C14 1.531399
C9 H28 1.094041
C9 H27 1.093313
C10 H30 1.094018
C10 H29 1.094175
C11 H31 1.095082
C11 C12 1.530104
C11 C16 1.524061
C12 H32 1.097308
C12 H33 1.089310
C13 H35 1.091815
C13 H36 1.092416
C13 H34 1.091615
C14 H38 1.090654
C14 H39 1.092200
C14 H37 1.093052
C15 H41 1.093301
C15 H40 1.092450
C15 H42 1.091049
C16 H44 1.092348
C16 H43 1.094360
C17 C19 1.521422
C17 H45 1.102903
C17 H46 1.094032
C18 C20 1.517899
C18 H48 1.098981
C18 H47 1.092841
C19 H49 1.092941
C19 C21 1.521827
C19 H50 1.093212
C20 H51 1.089858
C20 H53 1.090220
C20 H52 1.090918
C21 H55 1.091544
C21 H54 1.090242
C21 H56 1.091941

Solvation input

CPCM Dielectric -0.02043276Eh

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 -912.30369487 Eh
Nuclear Repulsion 1935.23832918 Eh
Electronic Energy -2847.54202404 Eh
One Electron Energy -5083.90074351 Eh
Two Electron Energy 2236.35871946 Eh
Potential Energy -1820.10547405 Eh
Kinetic Energy 907.80177918 Eh
Virial Ratio 2.00495914
Dispersion correction -0.030717121 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.83573 -4.02226 -0.18652
y -13.02912 13.04777 0.01865
z -1.15003 1.41482 0.26479
μ [Debye] 0.82463

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30369487 Eh
Final Single Point Energy -912.33441199
CPCM Dielectric -0.02043276 Eh
Nuclear Repulsion 1935.23832918 Eh
Dispersion correction -0.030717121 Eh

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