GENERAL INFO

Title: spiroxamine_CONF695_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433715
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 1.422212
O1 C5 1.419544
O2 C12 1.414461
O2 C5 1.409402
N3 C17 1.454589
N3 C16 1.459592
N3 C18 1.458669
C4 C6 1.531822
C4 H22 1.100266
C4 C7 1.531790
C4 C8 1.550400
C5 C9 1.517147
C5 C10 1.526209
C6 H23 1.090754
C6 C9 1.526082
C6 H24 1.094190
C7 H26 1.090992
C7 C10 1.525529
C7 H25 1.094025
C8 C15 1.529782
C8 C13 1.531793
C8 C14 1.531712
C9 H28 1.094152
C9 H27 1.093143
C10 H30 1.094098
C10 H29 1.094331
C11 C12 1.527970
C11 H31 1.096237
C11 C16 1.518996
C12 H32 1.096815
C12 H33 1.089211
C13 H34 1.090701
C13 H36 1.092315
C13 H35 1.092930
C14 H39 1.092275
C14 H37 1.090727
C14 H38 1.092907
C15 H42 1.092483
C15 H40 1.091271
C15 H41 1.091601
C16 H43 1.095516
C16 H44 1.095136
C17 H46 1.092079
C17 H45 1.103535
C17 C19 1.521434
C18 H48 1.090897
C18 C20 1.518344
C18 H47 1.102000
C19 H50 1.092972
C19 H49 1.093623
C19 C21 1.521333
C20 H53 1.090818
C20 H52 1.090635
C20 H51 1.090464
C21 H56 1.091485
C21 H55 1.091613
C21 H54 1.090312

Solvation input

CPCM Dielectric -0.01947767Eh

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 -912.30196925 Eh
Nuclear Repulsion 1870.99059830 Eh
Electronic Energy -2783.29256755 Eh
One Electron Energy -4955.45464954 Eh
Two Electron Energy 2172.16208200 Eh
Potential Energy -1820.11073885 Eh
Kinetic Energy 907.80876960 Eh
Virial Ratio 2.00494950
Dispersion correction -0.028093562 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.08179 -1.46511 -0.38333
y -10.22253 9.93402 -0.28852
z 5.59604 -4.71851 0.87753
μ [Debye] 2.54210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30196925 Eh
Final Single Point Energy -912.33006281
CPCM Dielectric -0.01947767 Eh
Nuclear Repulsion 1870.9905983 Eh
Dispersion correction -0.028093562 Eh

Report data Creative Commons License
This HTML file Creative Commons License