GENERAL INFO

Title: spiroxamine_CONF599_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433735
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 1.423604
O1 C5 1.424396
O2 C12 1.414792
O2 C5 1.411952
N3 C16 1.458382
N3 C18 1.457752
N3 C17 1.458764
C4 H22 1.100401
C4 C6 1.531612
C4 C7 1.531255
C4 C8 1.551457
C5 C9 1.524887
C5 C10 1.519973
C6 H23 1.090856
C6 H24 1.094065
C6 C9 1.526306
C7 C10 1.525741
C7 H26 1.090612
C7 H25 1.094343
C8 C13 1.529866
C8 C15 1.531829
C8 C14 1.532006
C9 H27 1.093825
C9 H28 1.094117
C10 H30 1.093539
C10 H29 1.094294
C11 H31 1.092130
C11 C12 1.517532
C11 C16 1.528525
C12 H33 1.096168
C12 H32 1.088464
C13 H34 1.092421
C13 H36 1.091323
C13 H35 1.091632
C14 H38 1.090587
C14 H39 1.092277
C14 H37 1.092884
C15 H40 1.092108
C15 H42 1.090542
C15 H41 1.092888
C16 H43 1.092757
C16 H44 1.098679
C17 H45 1.093083
C17 H46 1.102725
C17 C19 1.521100
C18 H47 1.102371
C18 H48 1.092278
C18 C20 1.516926
C19 H50 1.093064
C19 H49 1.092919
C19 C21 1.521586
C20 H53 1.090394
C20 H51 1.090286
C20 H52 1.090281
C21 H56 1.090264
C21 H55 1.091545
C21 H54 1.091487

Solvation input

CPCM Dielectric -0.01807118Eh

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 -912.30352058 Eh
Nuclear Repulsion 1888.78637638 Eh
Electronic Energy -2801.08989695 Eh
One Electron Energy -4991.25202760 Eh
Two Electron Energy 2190.16213065 Eh
Potential Energy -1820.10485447 Eh
Kinetic Energy 907.80133390 Eh
Virial Ratio 2.00495944
Dispersion correction -0.028681548 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.76004 -4.12562 -0.36558
y -7.20293 7.00183 -0.20110
z -1.14040 0.95018 -0.19022
μ [Debye] 1.16555

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30352058 Eh
Final Single Point Energy -912.33220212
CPCM Dielectric -0.01807118 Eh
Nuclear Repulsion 1888.78637638 Eh
Dispersion correction -0.028681548 Eh

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