GENERAL INFO

Title: spiroxamine_CONF101_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433989
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 1.418674
O1 C5 1.421679
O2 C12 1.413691
O2 C5 1.408105
N3 C16 1.451270
N3 C18 1.456235
N3 C17 1.456362
C4 H22 1.100469
C4 C6 1.532072
C4 C8 1.552119
C4 C7 1.532094
C5 C10 1.519723
C5 C9 1.524895
C6 H23 1.091432
C6 C9 1.525888
C6 H24 1.094081
C7 H25 1.094515
C7 C10 1.526560
C7 H26 1.091077
C8 C14 1.532021
C8 C15 1.532269
C8 C13 1.529618
C9 H28 1.094580
C9 H27 1.094207
C10 H30 1.093786
C10 H29 1.094544
C11 C16 1.525513
C11 C12 1.520169
C11 H31 1.094192
C12 H33 1.096568
C12 H32 1.090315
C13 H36 1.092750
C13 H35 1.091463
C13 H34 1.091853
C14 H39 1.093163
C14 H37 1.090895
C14 H38 1.092486
C15 H42 1.090969
C15 H40 1.092425
C15 H41 1.093331
C16 H43 1.093034
C16 H44 1.101556
C17 H45 1.092822
C17 H46 1.103187
C17 C19 1.522602
C18 C20 1.518411
C18 H48 1.102128
C18 H47 1.091481
C19 H49 1.093207
C19 C21 1.520579
C19 H50 1.093527
C20 H51 1.091106
C20 H53 1.091257
C20 H52 1.090817
C21 H56 1.090675
C21 H54 1.091805
C21 H55 1.092019

Solvation input

CPCM Dielectric -0.01499974Eh

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 -912.31651003 Eh
Nuclear Repulsion 1866.03061135 Eh
Electronic Energy -2778.34712137 Eh
One Electron Energy -4945.57994532 Eh
Two Electron Energy 2167.23282395 Eh
Potential Energy -1820.10723675 Eh
Kinetic Energy 907.79072673 Eh
Virial Ratio 2.00498549
Dispersion correction -0.028074218 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.57173 -1.94907 -0.37734
y -7.87053 7.51407 -0.35646
z 1.55276 -1.60246 -0.04970
μ [Debye] 1.32543

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31651003 Eh
Final Single Point Energy -912.34458424
CPCM Dielectric -0.01499974 Eh
Nuclear Repulsion 1866.03061135 Eh
Dispersion correction -0.028074218 Eh

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