GENERAL INFO

Title: spiroxamine_CONF164_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433975
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 C5 1.418323
O1 C11 1.421252
O2 C5 1.408568
O2 C12 1.410233
N3 C17 1.454361
N3 C18 1.453527
N3 C16 1.448514
C4 C7 1.532167
C4 H22 1.100397
C4 C6 1.532863
C4 C8 1.552556
C5 C10 1.526252
C5 C9 1.517145
C6 H23 1.091141
C6 C9 1.526450
C6 H24 1.094029
C7 C10 1.525044
C7 H25 1.093713
C7 H26 1.091281
C8 C14 1.532156
C8 C13 1.530275
C8 C15 1.532200
C9 H28 1.094498
C9 H27 1.093596
C10 H29 1.094727
C10 H30 1.094269
C11 H31 1.096953
C11 C12 1.524964
C11 C16 1.527339
C12 H33 1.090367
C12 H32 1.098665
C13 H35 1.091854
C13 H36 1.091600
C13 H34 1.092790
C14 H37 1.090826
C14 H38 1.092553
C14 H39 1.093128
C15 H40 1.093264
C15 H42 1.092554
C15 H41 1.090874
C16 H44 1.094572
C16 H43 1.094030
C17 H46 1.093292
C17 C19 1.525501
C17 H45 1.101360
C18 H47 1.092854
C18 H48 1.100854
C18 C20 1.518331
C19 H49 1.093566
C19 H50 1.093753
C19 C21 1.520137
C20 H52 1.091233
C20 H51 1.089517
C20 H53 1.091121
C21 H54 1.092536
C21 H55 1.091012
C21 H56 1.089909

Solvation input

CPCM Dielectric -0.01574000Eh

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 -912.31276379 Eh
Nuclear Repulsion 1923.67692231 Eh
Electronic Energy -2835.98968611 Eh
One Electron Energy -5060.85295595 Eh
Two Electron Energy 2224.86326984 Eh
Potential Energy -1820.10237683 Eh
Kinetic Energy 907.78961303 Eh
Virial Ratio 2.00498260
Dispersion correction -0.030415372 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.27104 -3.54034 -0.26929
y -14.29726 14.37967 0.08240
z -0.70995 0.83907 0.12911
μ [Debye] 0.78747

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31276379 Eh
Final Single Point Energy -912.34317917
CPCM Dielectric -0.01574 Eh
Nuclear Repulsion 1923.67692231 Eh
Dispersion correction -0.030415372 Eh

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