GENERAL INFO

Title: spiroxamine_CONF663_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433874
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 1.412929
O1 C11 1.415803
O2 C5 1.417926
O2 C12 1.411934
N3 C18 1.452381
N3 C16 1.450113
N3 C17 1.452903
C4 H22 1.100516
C4 C7 1.532354
C4 C6 1.532370
C4 C8 1.552066
C5 C10 1.520796
C5 C9 1.522368
C6 H24 1.093963
C6 C9 1.525590
C6 H23 1.091231
C7 C10 1.526409
C7 H26 1.091156
C7 H25 1.094603
C8 C15 1.532069
C8 C13 1.530595
C8 C14 1.532296
C9 H28 1.094650
C9 H27 1.094177
C10 H29 1.094442
C10 H30 1.094058
C11 H31 1.099397
C11 C16 1.514121
C11 C12 1.518001
C12 H33 1.091046
C12 H32 1.098440
C13 H36 1.091475
C13 H34 1.092849
C13 H35 1.091935
C14 H38 1.090795
C14 H39 1.092489
C14 H37 1.093061
C15 H40 1.093188
C15 H42 1.092504
C15 H41 1.090875
C16 H43 1.101651
C16 H44 1.092758
C17 C19 1.524660
C17 H45 1.102127
C17 H46 1.092476
C18 H47 1.102848
C18 H48 1.092709
C18 C20 1.519181
C19 C21 1.520151
C19 H50 1.094230
C19 H49 1.093515
C20 H52 1.090924
C20 H53 1.091117
C20 H51 1.090891
C21 H55 1.090953
C21 H56 1.089154
C21 H54 1.092538

Solvation input

CPCM Dielectric -0.01725078Eh

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 -912.31550148 Eh
Nuclear Repulsion 1944.16293824 Eh
Electronic Energy -2856.47843972 Eh
One Electron Energy -5102.40109451 Eh
Two Electron Energy 2245.92265479 Eh
Potential Energy -1820.11463603 Eh
Kinetic Energy 907.79913455 Eh
Virial Ratio 2.00497507
Dispersion correction -0.030546901 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.17657 -5.00191 -0.82534
y -16.75725 16.84763 0.09038
z -3.76610 3.83616 0.07006
μ [Debye] 2.11789

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31550148 Eh
Final Single Point Energy -912.34604838
CPCM Dielectric -0.01725078 Eh
Nuclear Repulsion 1944.16293824 Eh
Dispersion correction -0.030546901 Eh

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