GENERAL INFO

Title: spiroxamine_CONF767_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433707
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 1.424711
O1 C5 1.420153
O2 C12 1.415269
O2 C5 1.409566
N3 C17 1.457258
N3 C16 1.458757
N3 C18 1.461264
C4 H22 1.100334
C4 C6 1.531410
C4 C8 1.550135
C4 C7 1.531110
C5 C10 1.527979
C5 C9 1.517922
C6 H23 1.090755
C6 C9 1.527586
C6 H24 1.094448
C7 H26 1.091008
C7 H25 1.094219
C7 C10 1.525010
C8 C15 1.531944
C8 C13 1.532263
C8 C14 1.529070
C9 H27 1.093216
C9 H28 1.093999
C10 H30 1.094121
C10 H29 1.094327
C11 C12 1.528133
C11 H31 1.093314
C11 C16 1.523060
C12 H32 1.095759
C12 H33 1.089377
C13 H36 1.090638
C13 H34 1.092298
C13 H35 1.092916
C14 H39 1.092483
C14 H37 1.091705
C14 H38 1.091322
C15 H41 1.092905
C15 H40 1.090728
C15 H42 1.092232
C16 H43 1.091714
C16 H44 1.099852
C17 H45 1.103724
C17 H46 1.093598
C17 C19 1.521219
C18 H47 1.091840
C18 H48 1.101605
C18 C20 1.517411
C19 H49 1.092453
C19 H50 1.093275
C19 C21 1.521758
C20 H53 1.090812
C20 H51 1.091208
C20 H52 1.090449
C21 H55 1.091477
C21 H56 1.090152
C21 H54 1.091510

Solvation input

CPCM Dielectric -0.01958245Eh

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 -912.30220086 Eh
Nuclear Repulsion 1889.86840070 Eh
Electronic Energy -2802.17060156 Eh
One Electron Energy -4993.15856879 Eh
Two Electron Energy 2190.98796723 Eh
Potential Energy -1820.10446414 Eh
Kinetic Energy 907.80226328 Eh
Virial Ratio 2.00495696
Dispersion correction -0.028878207 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.64091 -3.10832 -0.46741
y -10.44728 9.69266 -0.75462
z 2.15332 -1.67263 0.48069
μ [Debye] 2.56580

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30220086 Eh
Final Single Point Energy -912.33107907
CPCM Dielectric -0.01958245 Eh
Nuclear Repulsion 1889.8684007 Eh
Dispersion correction -0.028878207 Eh

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