GENERAL INFO

Title: spiroxamine_CONF580_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433736
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 1.423617
O1 C5 1.424761
O2 C12 1.415149
O2 C5 1.412046
N3 C16 1.457971
N3 C18 1.457464
N3 C17 1.458544
C4 H22 1.100357
C4 C6 1.531304
C4 C7 1.531153
C4 C8 1.551059
C5 C9 1.524087
C5 C10 1.519459
C6 H23 1.091062
C6 H24 1.094150
C6 C9 1.525965
C7 C10 1.525666
C7 H26 1.090711
C7 H25 1.094399
C8 C13 1.529864
C8 C15 1.531524
C8 C14 1.531624
C9 H27 1.093760
C9 H28 1.094287
C10 H30 1.093552
C10 H29 1.094235
C11 H31 1.092131
C11 C12 1.516999
C11 C16 1.527780
C12 H33 1.096326
C12 H32 1.088575
C13 H36 1.092368
C13 H35 1.091336
C13 H34 1.091674
C14 H37 1.090647
C14 H38 1.092220
C14 H39 1.092855
C15 H42 1.092245
C15 H41 1.090647
C15 H40 1.093071
C16 H43 1.092674
C16 H44 1.098808
C17 H45 1.093253
C17 H46 1.103070
C17 C19 1.521490
C18 H47 1.102657
C18 H48 1.092319
C18 C20 1.517006
C19 H50 1.093204
C19 H49 1.093114
C19 C21 1.521308
C20 H53 1.090664
C20 H51 1.090600
C20 H52 1.090688
C21 H55 1.090287
C21 H54 1.091609
C21 H56 1.091474

Solvation input

CPCM Dielectric -0.01806513Eh

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 -912.30340434 Eh
Nuclear Repulsion 1890.25996448 Eh
Electronic Energy -2802.56336882 Eh
One Electron Energy -4994.19904332 Eh
Two Electron Energy 2191.63567450 Eh
Potential Energy -1820.10900426 Eh
Kinetic Energy 907.80559991 Eh
Virial Ratio 2.00495459
Dispersion correction -0.028735023 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.81105 -4.17934 -0.36829
y -7.29347 7.08572 -0.20775
z -1.14016 0.94654 -0.19362
μ [Debye] 1.18210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30340434 Eh
Final Single Point Energy -912.33213937
CPCM Dielectric -0.01806513 Eh
Nuclear Repulsion 1890.25996448 Eh
Dispersion correction -0.028735023 Eh

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