GENERAL INFO

Title: spiroxamine_CONF828_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433701
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 1.418280
O1 C5 1.420308
O2 C12 1.414782
O2 C5 1.412272
N3 C16 1.454722
N3 C18 1.457417
N3 C17 1.457863
C4 C7 1.532414
C4 H22 1.100263
C4 C6 1.532622
C4 C8 1.551035
C5 C10 1.519844
C5 C9 1.522774
C6 H23 1.090987
C6 C9 1.526890
C6 H24 1.093762
C7 H26 1.090809
C7 C10 1.524688
C7 H25 1.094356
C8 C15 1.531380
C8 C13 1.530055
C8 C14 1.532273
C9 H28 1.094188
C9 H27 1.094087
C10 H30 1.093247
C10 H29 1.094284
C11 C12 1.521082
C11 H31 1.093615
C11 C16 1.522496
C12 H32 1.091049
C12 H33 1.095633
C13 H36 1.091498
C13 H34 1.091307
C13 H35 1.092465
C14 H38 1.090562
C14 H39 1.092219
C14 H37 1.092818
C15 H41 1.092810
C15 H40 1.092221
C15 H42 1.090678
C16 H44 1.092029
C16 H43 1.101402
C17 C19 1.522137
C17 H45 1.103338
C17 H46 1.092671
C18 H48 1.090904
C18 C20 1.518181
C18 H47 1.101861
C19 H49 1.093020
C19 H50 1.092950
C19 C21 1.521060
C20 H52 1.090771
C20 H53 1.090740
C20 H51 1.090779
C21 H55 1.090128
C21 H54 1.091264
C21 H56 1.091613

Solvation input

CPCM Dielectric -0.02374640Eh

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 -912.30402400 Eh
Nuclear Repulsion 1918.44937116 Eh
Electronic Energy -2830.75339516 Eh
One Electron Energy -5051.09079697 Eh
Two Electron Energy 2220.33740182 Eh
Potential Energy -1820.11264955 Eh
Kinetic Energy 907.80862555 Eh
Virial Ratio 2.00495192
Dispersion correction -0.029173668 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.54150 -3.32238 -0.78088
y -15.27483 15.47634 0.20150
z 1.29485 -1.41030 -0.11545
μ [Debye] 2.07075

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.304024 Eh
Final Single Point Energy -912.33319767
CPCM Dielectric -0.0237464 Eh
Nuclear Repulsion 1918.44937116 Eh
Dispersion correction -0.029173668 Eh

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