GENERAL INFO

Title: spiroxamine_CONF380_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433917
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 1.422960
O1 C5 1.420826
O2 C12 1.411065
O2 C5 1.407746
N3 C17 1.453445
N3 C18 1.453571
N3 C16 1.449478
C4 H22 1.100421
C4 C6 1.532180
C4 C8 1.552438
C4 C7 1.531479
C5 C10 1.519957
C5 C9 1.525368
C6 H23 1.091361
C6 C9 1.527104
C6 H24 1.094141
C7 H25 1.094599
C7 H26 1.091009
C7 C10 1.525332
C8 C15 1.531998
C8 C14 1.530368
C8 C13 1.532089
C9 H27 1.094236
C9 H28 1.094576
C10 H30 1.093718
C10 H29 1.094711
C11 C12 1.525088
C11 C16 1.533463
C11 H31 1.094484
C12 H32 1.091265
C12 H33 1.096700
C13 H35 1.093402
C13 H34 1.092594
C13 H36 1.090910
C14 H38 1.091421
C14 H39 1.091845
C14 H37 1.092751
C15 H40 1.093344
C15 H42 1.090951
C15 H41 1.092522
C16 H44 1.094191
C16 H43 1.092942
C17 H46 1.101015
C17 H45 1.094889
C17 C19 1.522322
C18 H47 1.102446
C18 H48 1.093330
C18 C20 1.519483
C19 H50 1.093782
C19 H49 1.092217
C19 C21 1.520909
C20 H53 1.090601
C20 H51 1.090944
C20 H52 1.091499
C21 H54 1.091185
C21 H56 1.090493
C21 H55 1.092416

Solvation input

CPCM Dielectric -0.01594282Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.31204435 Eh
Nuclear Repulsion 1939.45172585 Eh
Electronic Energy -2851.76377019 Eh
One Electron Energy -5092.47897864 Eh
Two Electron Energy 2240.71520844 Eh
Potential Energy -1820.08523760 Eh
Kinetic Energy 907.77319325 Eh
Virial Ratio 2.00499998
Dispersion correction -0.030715262 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.35059 -4.42216 -0.07157
y -12.01491 12.37381 0.35890
z -2.63292 2.10099 -0.53193
μ [Debye] 1.64114

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31204435 Eh
Final Single Point Energy -912.34275961
CPCM Dielectric -0.01594282 Eh
Nuclear Repulsion 1939.45172585 Eh
Dispersion correction -0.030715262 Eh

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