GENERAL INFO

Title: spiroxamine_CONF282_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433943
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 1.419120
O1 C5 1.415987
O2 C12 1.410431
O2 C5 1.407640
N3 C18 1.449327
N3 C17 1.450039
N3 C16 1.443445
C4 H22 1.100319
C4 C7 1.532590
C4 C6 1.532085
C4 C8 1.552684
C5 C10 1.526863
C5 C9 1.517552
C6 H23 1.091043
C6 C9 1.525842
C6 H24 1.094492
C7 H26 1.091454
C7 C10 1.526612
C7 H25 1.094345
C8 C15 1.531616
C8 C13 1.530050
C8 C14 1.532034
C9 H28 1.094356
C9 H27 1.093535
C10 H30 1.094571
C10 H29 1.094618
C11 H31 1.095782
C11 C12 1.531392
C11 C16 1.524973
C12 H33 1.090443
C12 H32 1.098300
C13 H35 1.091877
C13 H36 1.092824
C13 H34 1.091474
C14 H38 1.090910
C14 H39 1.092473
C14 H37 1.093225
C15 H41 1.093164
C15 H40 1.092645
C15 H42 1.090928
C16 H43 1.097487
C16 H44 1.093114
C17 H45 1.095751
C17 H46 1.100057
C17 C19 1.523405
C18 C20 1.528913
C18 H47 1.096539
C18 H48 1.093491
C19 H50 1.093229
C19 H49 1.093618
C19 C21 1.521413
C20 H51 1.089834
C20 H53 1.091716
C20 H52 1.091154
C21 H56 1.092068
C21 H55 1.090790
C21 H54 1.091945

Solvation input

CPCM Dielectric -0.01587800Eh

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 -912.31009454 Eh
Nuclear Repulsion 1973.62769664 Eh
Electronic Energy -2885.93779118 Eh
One Electron Energy -5160.71354331 Eh
Two Electron Energy 2274.77575213 Eh
Potential Energy -1820.09154266 Eh
Kinetic Energy 907.78144813 Eh
Virial Ratio 2.00498870
Dispersion correction -0.032285639 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.49753 -6.71079 -0.21326
y -17.51227 17.48443 -0.02784
z -1.74691 1.99966 0.25275
μ [Debye] 0.84354

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31009454 Eh
Final Single Point Energy -912.34238018
CPCM Dielectric -0.015878 Eh
Nuclear Repulsion 1973.62769664 Eh
Dispersion correction -0.032285639 Eh

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