GENERAL INFO

Title: spiroxamine_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433734
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 1.424090
O1 C5 1.419684
O2 C12 1.411593
O2 C5 1.410033
N3 C16 1.451656
N3 C17 1.457990
N3 C18 1.459078
C4 C7 1.531222
C4 H22 1.100343
C4 C6 1.531269
C4 C8 1.551021
C5 C10 1.526713
C5 C9 1.517588
C6 H23 1.090660
C6 C9 1.526024
C6 H24 1.094534
C7 H26 1.091077
C7 C10 1.526132
C7 H25 1.094260
C8 C15 1.531462
C8 C13 1.529382
C8 C14 1.531877
C9 H28 1.094137
C9 H27 1.093146
C10 H30 1.093898
C10 H29 1.094432
C11 H31 1.095226
C11 C12 1.529225
C11 C16 1.517919
C12 H32 1.097349
C12 H33 1.089588
C13 H34 1.091688
C13 H35 1.092545
C13 H36 1.091101
C14 H38 1.090730
C14 H39 1.092219
C14 H37 1.093006
C15 H41 1.092826
C15 H40 1.092223
C15 H42 1.090727
C16 H44 1.102234
C16 H43 1.093086
C17 C19 1.527397
C17 H46 1.091957
C17 H45 1.094400
C18 H48 1.100317
C18 H47 1.092099
C18 C20 1.519101
C19 H49 1.093301
C19 H50 1.092902
C19 C21 1.521454
C20 H51 1.090524
C20 H52 1.090329
C20 H53 1.090452
C21 H54 1.092012
C21 H55 1.091861
C21 H56 1.090379

Solvation input

CPCM Dielectric -0.02006914Eh

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 -912.30439955 Eh
Nuclear Repulsion 1946.80291549 Eh
Electronic Energy -2859.10731504 Eh
One Electron Energy -5107.18391651 Eh
Two Electron Energy 2248.07660147 Eh
Potential Energy -1820.10862340 Eh
Kinetic Energy 907.80422385 Eh
Virial Ratio 2.00495721
Dispersion correction -0.031318574 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.12379 -4.45798 -0.33419
y -17.20389 16.88253 -0.32136
z 3.17569 -2.25687 0.91882
μ [Debye] 2.61594

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30439955 Eh
Final Single Point Energy -912.33571812
CPCM Dielectric -0.02006914 Eh
Nuclear Repulsion 1946.80291549 Eh
Dispersion correction -0.031318574 Eh

Report data Creative Commons License
This HTML file Creative Commons License