GENERAL INFO

Title: spiroxamine_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433813
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 1.421756
O1 C5 1.422864
O2 C12 1.415096
O2 C5 1.410767
N3 C16 1.452022
N3 C18 1.457850
N3 C17 1.456988
C4 H22 1.100268
C4 C6 1.531576
C4 C7 1.531587
C4 C8 1.550847
C5 C9 1.523768
C5 C10 1.519473
C6 H23 1.091035
C6 H24 1.094006
C6 C9 1.526337
C7 C10 1.525735
C7 H26 1.090775
C7 H25 1.094114
C8 C13 1.529504
C8 C15 1.532010
C8 C14 1.532013
C9 H28 1.094203
C9 H27 1.093832
C10 H30 1.093628
C10 H29 1.094230
C11 C12 1.518682
C11 H31 1.093374
C11 C16 1.524993
C12 H32 1.089953
C12 H33 1.095934
C13 H36 1.092485
C13 H35 1.091322
C13 H34 1.091520
C14 H37 1.092239
C14 H38 1.092934
C14 H39 1.090694
C15 H41 1.092243
C15 H40 1.090597
C15 H42 1.093035
C16 H43 1.092806
C16 H44 1.099381
C17 C19 1.524128
C17 H45 1.094071
C17 H46 1.100421
C18 C20 1.525496
C18 H48 1.092802
C18 H47 1.093343
C19 H49 1.094056
C19 H50 1.093283
C19 C21 1.520391
C20 H52 1.090931
C20 H51 1.090665
C20 H53 1.090838
C21 H55 1.089686
C21 H56 1.090698
C21 H54 1.091889

Solvation input

CPCM Dielectric -0.01819673Eh

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 -912.30221689 Eh
Nuclear Repulsion 1886.96620840 Eh
Electronic Energy -2799.26842529 Eh
One Electron Energy -4987.63151886 Eh
Two Electron Energy 2188.36309357 Eh
Potential Energy -1820.10905217 Eh
Kinetic Energy 907.80683528 Eh
Virial Ratio 2.00495191
Dispersion correction -0.028961028 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.48463 -2.85812 -0.37350
y -7.29721 7.06533 -0.23189
z -2.36130 2.07675 -0.28456
μ [Debye] 1.33110

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30221689 Eh
Final Single Point Energy -912.33117792
CPCM Dielectric -0.01819673 Eh
Nuclear Repulsion 1886.9662084 Eh
Dispersion correction -0.028961028 Eh

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