GENERAL INFO

Title: spiroxamine_CONF637_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433725
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 1.408608
O1 C11 1.416846
O2 C5 1.413037
O2 C12 1.417847
N3 C16 1.449905
N3 C18 1.454978
N3 C17 1.457052
C4 C7 1.532220
C4 C6 1.532124
C4 H22 1.100077
C4 C8 1.552496
C5 C10 1.515074
C5 C9 1.525907
C6 H23 1.090862
C6 C9 1.525605
C6 H24 1.094073
C7 H25 1.093506
C7 H26 1.090892
C7 C10 1.526956
C8 C15 1.530742
C8 C14 1.531429
C8 C13 1.531578
C9 H27 1.094219
C9 H28 1.094224
C10 H30 1.093163
C10 H29 1.093645
C11 H31 1.096452
C11 C12 1.539373
C11 C16 1.516408
C12 H33 1.092984
C12 H32 1.093146
C13 H35 1.092893
C13 H36 1.092156
C13 H34 1.090625
C14 H39 1.090644
C14 H38 1.092232
C14 H37 1.092926
C15 H41 1.091277
C15 H40 1.092364
C15 H42 1.091903
C16 H44 1.094252
C16 H43 1.101252
C17 H46 1.092483
C17 C19 1.523500
C17 H45 1.098922
C18 H48 1.093565
C18 H47 1.092836
C18 C20 1.525819
C19 C21 1.521455
C19 H49 1.093201
C19 H50 1.093654
C20 H53 1.090997
C20 H52 1.090942
C20 H51 1.090797
C21 H55 1.089547
C21 H56 1.091981
C21 H54 1.090632

Solvation input

CPCM Dielectric -0.02364140Eh

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 -912.30200282 Eh
Nuclear Repulsion 1937.43317306 Eh
Electronic Energy -2849.73517588 Eh
One Electron Energy -5089.06581605 Eh
Two Electron Energy 2239.33064017 Eh
Potential Energy -1820.10997525 Eh
Kinetic Energy 907.80797243 Eh
Virial Ratio 2.00495042
Dispersion correction -0.030305570 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.85732 -3.60010 -0.74277
y -15.47388 15.40828 -0.06560
z -1.55084 0.77000 -0.78084
μ [Debye] 2.74435

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30200282 Eh
Final Single Point Energy -912.33230839
CPCM Dielectric -0.0236414 Eh
Nuclear Repulsion 1937.43317306 Eh
Dispersion correction -0.030305570 Eh

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