GENERAL INFO

Title: spiroxamine_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433829
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 1.424697
O1 C5 1.419258
O2 C12 1.412655
O2 C5 1.410773
N3 C18 1.455612
N3 C16 1.450894
N3 C17 1.455271
C4 C7 1.531623
C4 H22 1.100180
C4 C6 1.531545
C4 C8 1.552339
C5 C10 1.525834
C5 C9 1.517312
C6 H23 1.091269
C6 C9 1.525997
C6 H24 1.094498
C7 H26 1.091088
C7 C10 1.526632
C7 H25 1.093466
C8 C15 1.531409
C8 C13 1.530367
C8 C14 1.531318
C9 H28 1.094207
C9 H27 1.093239
C10 H30 1.094267
C10 H29 1.094457
C11 H31 1.096258
C11 C12 1.526736
C11 C16 1.524024
C12 H33 1.089866
C12 H32 1.097854
C13 H35 1.091503
C13 H36 1.092658
C13 H34 1.091647
C14 H38 1.090812
C14 H39 1.092529
C14 H37 1.093296
C15 H42 1.093259
C15 H41 1.092605
C15 H40 1.090874
C16 H43 1.095424
C16 H44 1.094173
C17 H46 1.101329
C17 H45 1.092914
C17 C19 1.520889
C18 H48 1.101459
C18 H47 1.092608
C18 C20 1.519328
C19 H50 1.093671
C19 H49 1.092388
C19 C21 1.519692
C20 H53 1.090201
C20 H52 1.090563
C20 H51 1.090487
C21 H55 1.090709
C21 H54 1.090069
C21 H56 1.092217

Solvation input

CPCM Dielectric -0.02000508Eh

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 -912.30222876 Eh
Nuclear Repulsion 1943.25424515 Eh
Electronic Energy -2855.55647391 Eh
One Electron Energy -5100.13289492 Eh
Two Electron Energy 2244.57642101 Eh
Potential Energy -1820.09552061 Eh
Kinetic Energy 907.79329185 Eh
Virial Ratio 2.00496692
Dispersion correction -0.030811821 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.25234 -3.44446 -0.19212
y -16.68077 16.78071 0.09994
z -0.80328 0.97291 0.16963
μ [Debye] 0.69921

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30222876 Eh
Final Single Point Energy -912.33304058
CPCM Dielectric -0.02000508 Eh
Nuclear Repulsion 1943.25424515 Eh
Dispersion correction -0.030811821 Eh

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