GENERAL INFO

Title: spiroxamine_CONF543_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433741
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 1.421232
O1 C5 1.418804
O2 C12 1.414640
O2 C5 1.408968
N3 C16 1.450774
N3 C17 1.465032
N3 C18 1.455748
C4 H22 1.100194
C4 C7 1.532212
C4 C6 1.531860
C4 C8 1.551119
C5 C10 1.526613
C5 C9 1.517386
C6 H23 1.090806
C6 C9 1.526486
C6 H24 1.094061
C7 C10 1.526335
C7 H25 1.093952
C7 H26 1.090906
C8 C14 1.531979
C8 C15 1.532252
C8 C13 1.529436
C9 H27 1.093159
C9 H28 1.093976
C10 H30 1.093859
C10 H29 1.094220
C11 C12 1.530404
C11 H31 1.095632
C11 C16 1.520289
C12 H32 1.095845
C12 H33 1.089561
C13 H36 1.092553
C13 H35 1.091412
C13 H34 1.091340
C14 H39 1.092949
C14 H37 1.090663
C14 H38 1.092113
C15 H41 1.090635
C15 H42 1.092191
C15 H40 1.092883
C16 H44 1.102190
C16 H43 1.093750
C17 H45 1.095053
C17 H46 1.096850
C17 C19 1.521418
C18 H47 1.102202
C18 C20 1.517686
C18 H48 1.092282
C19 H49 1.094102
C19 C21 1.520380
C19 H50 1.093045
C20 H51 1.090712
C20 H52 1.090563
C20 H53 1.090431
C21 H55 1.091808
C21 H56 1.090285
C21 H54 1.091769

Solvation input

CPCM Dielectric -0.01956044Eh

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 -912.30256635 Eh
Nuclear Repulsion 1871.97430537 Eh
Electronic Energy -2784.27687172 Eh
One Electron Energy -4957.36253032 Eh
Two Electron Energy 2173.08565859 Eh
Potential Energy -1820.10868558 Eh
Kinetic Energy 907.80611923 Eh
Virial Ratio 2.00495309
Dispersion correction -0.028399456 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.22993 -0.16401 -0.39394
y -9.67849 9.02565 -0.65284
z 1.86308 -1.38839 0.47470
μ [Debye] 2.28299

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30256635 Eh
Final Single Point Energy -912.33096581
CPCM Dielectric -0.01956044 Eh
Nuclear Repulsion 1871.97430537 Eh
Dispersion correction -0.028399456 Eh

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