GENERAL INFO

Title: spiroxamine_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433765
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 1.424252
O1 C5 1.419450
O2 C12 1.411702
O2 C5 1.410315
N3 C18 1.459181
N3 C16 1.452342
N3 C17 1.458411
C4 H22 1.100328
C4 C7 1.531078
C4 C6 1.531184
C4 C8 1.550805
C5 C10 1.527163
C5 C9 1.517602
C6 H23 1.090658
C6 C9 1.526443
C6 H24 1.094740
C7 H26 1.091178
C7 C10 1.526188
C7 H25 1.094496
C8 C13 1.531466
C8 C14 1.529170
C8 C15 1.532012
C9 H28 1.094101
C9 H27 1.093124
C10 H30 1.093823
C10 H29 1.094348
C11 H31 1.095215
C11 C12 1.530126
C11 C16 1.518167
C12 H32 1.097310
C12 H33 1.089624
C13 H34 1.092839
C13 H36 1.092220
C13 H35 1.090753
C14 H37 1.091757
C14 H39 1.092587
C14 H38 1.091274
C15 H41 1.090693
C15 H40 1.092231
C15 H42 1.093015
C16 H44 1.102430
C16 H43 1.094950
C17 H45 1.093087
C17 C19 1.527123
C17 H46 1.091288
C18 H48 1.093108
C18 C20 1.516621
C18 H47 1.100816
C19 H50 1.093229
C19 H49 1.093482
C19 C21 1.521209
C20 H53 1.090486
C20 H51 1.090695
C20 H52 1.090376
C21 H56 1.092111
C21 H54 1.091984
C21 H55 1.090582

Solvation input

CPCM Dielectric -0.01998484Eh

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 -912.30471425 Eh
Nuclear Repulsion 1948.91763111 Eh
Electronic Energy -2861.22234536 Eh
One Electron Energy -5111.39706939 Eh
Two Electron Energy 2250.17472403 Eh
Potential Energy -1820.10238069 Eh
Kinetic Energy 907.79766644 Eh
Virial Ratio 2.00496482
Dispersion correction -0.031546272 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.80119 -4.12717 -0.32597
y -19.49301 19.14542 -0.34759
z 1.26725 -0.36454 0.90271
μ [Debye] 2.59457

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30471425 Eh
Final Single Point Energy -912.33626052
CPCM Dielectric -0.01998484 Eh
Nuclear Repulsion 1948.91763111 Eh
Dispersion correction -0.031546272 Eh

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