GENERAL INFO

Title: spiroxamine_CONF1020_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433827
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 1.417017
O1 C5 1.411555
O2 C12 1.414518
O2 C5 1.421357
N3 C18 1.465272
N3 C16 1.450327
N3 C17 1.453961
C4 H22 1.100223
C4 C6 1.532463
C4 C7 1.531559
C4 C8 1.551563
C5 C10 1.519312
C5 C9 1.523742
C6 H24 1.094033
C6 H23 1.091230
C6 C9 1.525839
C7 H26 1.090725
C7 C10 1.525865
C7 H25 1.094333
C8 C15 1.531776
C8 C13 1.529698
C8 C14 1.531494
C9 H27 1.094317
C9 H28 1.094443
C10 H29 1.093936
C10 H30 1.093530
C11 H31 1.098190
C11 C12 1.519275
C11 C16 1.512381
C12 H32 1.096997
C12 H33 1.090701
C13 H35 1.091073
C13 H36 1.092369
C13 H34 1.091690
C14 H38 1.090674
C14 H39 1.092289
C14 H37 1.092854
C15 H40 1.092963
C15 H42 1.092148
C15 H41 1.090646
C16 H43 1.103273
C16 H44 1.093320
C17 H46 1.103225
C17 H45 1.093511
C17 C19 1.521481
C18 H48 1.095768
C18 H47 1.093273
C18 C20 1.518540
C19 H49 1.092730
C19 H50 1.093343
C19 C21 1.520866
C20 H52 1.090989
C20 H51 1.090980
C20 H53 1.091239
C21 H56 1.091542
C21 H55 1.091382
C21 H54 1.090303

Solvation input

CPCM Dielectric -0.02313083Eh

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 -912.30304309 Eh
Nuclear Repulsion 1898.84647442 Eh
Electronic Energy -2811.14951751 Eh
One Electron Energy -5011.71231241 Eh
Two Electron Energy 2200.56279490 Eh
Potential Energy -1820.11622419 Eh
Kinetic Energy 907.81318110 Eh
Virial Ratio 2.00494580
Dispersion correction -0.028329363 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.66673 -2.57362 -0.90688
y -16.77260 16.89591 0.12331
z -3.81454 3.58666 -0.22788
μ [Debye] 2.39735

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30304309 Eh
Final Single Point Energy -912.33137245
CPCM Dielectric -0.02313083 Eh
Nuclear Repulsion 1898.84647442 Eh
Dispersion correction -0.028329363 Eh

Report data Creative Commons License
This HTML file Creative Commons License