GENERAL INFO

Title: spiroxamine_CONF478_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433753
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 1.413394
O1 C11 1.422547
O2 C5 1.409979
O2 C12 1.413437
N3 C18 1.459187
N3 C17 1.457044
N3 C16 1.451497
C4 C7 1.531649
C4 H22 1.100309
C4 C6 1.532055
C4 C8 1.552291
C5 C10 1.517062
C5 C9 1.526628
C6 H23 1.090979
C6 C9 1.526939
C6 H24 1.093598
C7 H26 1.090640
C7 C10 1.525740
C7 H25 1.094222
C8 C13 1.529912
C8 C15 1.532257
C8 C14 1.531989
C9 H27 1.094390
C9 H28 1.094248
C10 H29 1.094023
C10 H30 1.093167
C11 C16 1.527566
C11 H31 1.095315
C11 C12 1.538805
C12 H33 1.094107
C12 H32 1.092287
C13 H34 1.091646
C13 H35 1.091390
C13 H36 1.092614
C14 H38 1.090656
C14 H39 1.092396
C14 H37 1.092818
C15 H41 1.092983
C15 H42 1.090641
C15 H40 1.092306
C16 H44 1.094762
C16 H43 1.092698
C17 H46 1.092188
C17 H45 1.103344
C17 C19 1.522659
C18 H48 1.091472
C18 C20 1.519356
C18 H47 1.099412
C19 H50 1.093774
C19 H49 1.092838
C19 C21 1.523190
C20 H51 1.089986
C20 H52 1.090009
C20 H53 1.090003
C21 H54 1.091509
C21 H56 1.092988
C21 H55 1.091916

Solvation input

CPCM Dielectric -0.02060948Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -912.30348913 Eh
Nuclear Repulsion 1903.60190856 Eh
Electronic Energy -2815.90539769 Eh
One Electron Energy -5020.75343775 Eh
Two Electron Energy 2204.84804006 Eh
Potential Energy -1820.08486394 Eh
Kinetic Energy 907.78137481 Eh
Virial Ratio 2.00498150
Dispersion correction -0.028668546 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.22493 -3.19958 0.02534
y -14.45249 14.50816 0.05567
z -4.62124 3.72102 -0.90022
μ [Debye] 2.29346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30348913 Eh
Final Single Point Energy -912.33215768
CPCM Dielectric -0.02060948 Eh
Nuclear Repulsion 1903.60190856 Eh
Dispersion correction -0.028668546 Eh

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