GENERAL INFO

Title: spiroxamine_CONF273_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433947
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 1.421666
O1 C11 1.418253
O2 C5 1.408255
O2 C12 1.414032
N3 C17 1.461011
N3 C16 1.447501
N3 C18 1.453362
C4 C7 1.531804
C4 H22 1.100439
C4 C6 1.532137
C4 C8 1.552062
C5 C9 1.525015
C5 C10 1.520000
C6 H23 1.091449
C6 C9 1.526690
C6 H24 1.094277
C7 H26 1.091004
C7 C10 1.526349
C7 H25 1.094450
C8 C15 1.532240
C8 C13 1.529583
C8 C14 1.531828
C9 H28 1.094557
C9 H27 1.094206
C10 H29 1.094655
C10 H30 1.093768
C11 C12 1.520437
C11 H31 1.094000
C11 C16 1.526584
C12 H33 1.096653
C12 H32 1.090194
C13 H36 1.092825
C13 H35 1.091529
C13 H34 1.091781
C14 H38 1.090969
C14 H39 1.092508
C14 H37 1.093204
C15 H41 1.090968
C15 H42 1.092426
C15 H40 1.093266
C16 H44 1.102845
C16 H43 1.094237
C17 H46 1.096939
C17 C19 1.523803
C17 H45 1.096449
C18 H48 1.092726
C18 C20 1.518305
C18 H47 1.102910
C19 H49 1.094513
C19 C21 1.520654
C19 H50 1.093297
C20 H53 1.091095
C20 H51 1.091108
C20 H52 1.091123
C21 H56 1.090773
C21 H54 1.092185
C21 H55 1.092121

Solvation input

CPCM Dielectric -0.01491262Eh

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 -912.31458511 Eh
Nuclear Repulsion 1867.19654034 Eh
Electronic Energy -2779.51112545 Eh
One Electron Energy -4947.86100073 Eh
Two Electron Energy 2168.34987527 Eh
Potential Energy -1820.09878533 Eh
Kinetic Energy 907.78420022 Eh
Virial Ratio 2.00499060
Dispersion correction -0.028352453 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.60811 -0.97087 -0.36276
y -8.27066 7.88847 -0.38220
z 0.03670 -0.11570 -0.07900
μ [Debye] 1.35436

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.31458511 Eh
Final Single Point Energy -912.34293757
CPCM Dielectric -0.01491262 Eh
Nuclear Repulsion 1867.19654034 Eh
Dispersion correction -0.028352453 Eh

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