GENERAL INFO

Title: spiroxamine_CONF95_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433695
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 1.422418
O1 C11 1.423181
O2 C5 1.409657
O2 C12 1.414616
N3 C18 1.459589
N3 C17 1.458689
N3 C16 1.454132
C4 H22 1.100230
C4 C6 1.531639
C4 C8 1.550906
C4 C7 1.531529
C5 C10 1.518829
C5 C9 1.525489
C6 H23 1.090746
C6 C9 1.526343
C6 H24 1.094349
C7 H26 1.090929
C7 H25 1.094130
C7 C10 1.525564
C8 C13 1.531433
C8 C14 1.529180
C8 C15 1.531714
C9 H28 1.094267
C9 H27 1.093802
C10 H29 1.094027
C10 H30 1.093421
C11 C12 1.522288
C11 H31 1.093895
C11 C16 1.524122
C12 H32 1.089856
C12 H33 1.095518
C13 H36 1.090610
C13 H34 1.092133
C13 H35 1.092865
C14 H37 1.091651
C14 H39 1.092453
C14 H38 1.091300
C15 H42 1.092943
C15 H41 1.090700
C15 H40 1.092181
C16 H44 1.101267
C16 H43 1.092474
C17 H46 1.102969
C17 C19 1.521893
C17 H45 1.092414
C18 C20 1.517472
C18 H48 1.101636
C18 H47 1.090560
C19 H50 1.092820
C19 H49 1.092690
C19 C21 1.520842
C20 H53 1.090585
C20 H52 1.090420
C20 H51 1.090578
C21 H56 1.090153
C21 H54 1.091342
C21 H55 1.091549

Solvation input

CPCM Dielectric -0.01873562Eh

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 -912.30487903 Eh
Nuclear Repulsion 1860.61576772 Eh
Electronic Energy -2772.92064675 Eh
One Electron Energy -4934.85519039 Eh
Two Electron Energy 2161.93454364 Eh
Potential Energy -1820.11009892 Eh
Kinetic Energy 907.80521989 Eh
Virial Ratio 2.00495664
Dispersion correction -0.027746721 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.55312 -1.89509 -0.34197
y -8.24413 7.89864 -0.34549
z 0.31669 -0.51070 -0.19401
μ [Debye] 1.33037

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30487903 Eh
Final Single Point Energy -912.33262575
CPCM Dielectric -0.01873562 Eh
Nuclear Repulsion 1860.61576772 Eh
Dispersion correction -0.027746721 Eh

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