GENERAL INFO

Title: spiroxamine_CONF320_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433777
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 1.420772
O1 C5 1.420717
O2 C12 1.414946
O2 C5 1.410830
N3 C18 1.452770
N3 C16 1.447125
N3 C17 1.452930
C4 H22 1.100291
C4 C6 1.531751
C4 C8 1.551210
C4 C7 1.532215
C5 C9 1.524667
C5 C10 1.518540
C6 C9 1.526242
C6 H23 1.091071
C6 H24 1.094004
C7 H25 1.094611
C7 H26 1.090809
C7 C10 1.526107
C8 C14 1.531465
C8 C13 1.529564
C8 C15 1.531756
C9 H28 1.094178
C9 H27 1.094018
C10 H30 1.094074
C10 H29 1.094220
C11 H31 1.093337
C11 C12 1.523128
C11 C16 1.528106
C12 H32 1.091036
C12 H33 1.095659
C13 H36 1.092560
C13 H35 1.091378
C13 H34 1.091630
C14 H37 1.092898
C14 H38 1.090766
C14 H39 1.092263
C15 H40 1.092188
C15 H42 1.090603
C15 H41 1.092962
C16 H43 1.096375
C16 H44 1.092707
C17 H46 1.098758
C17 H45 1.094882
C17 C19 1.523062
C18 H48 1.093140
C18 C20 1.527387
C18 H47 1.095519
C19 H50 1.092677
C19 H49 1.093009
C19 C21 1.521379
C20 H52 1.090824
C20 H53 1.091392
C20 H51 1.089046
C21 H54 1.091745
C21 H55 1.090333
C21 H56 1.092244

Solvation input

CPCM Dielectric -0.01906211Eh

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 -912.29953555 Eh
Nuclear Repulsion 1966.36016916 Eh
Electronic Energy -2878.65970471 Eh
One Electron Energy -5146.46650541 Eh
Two Electron Energy 2267.80680071 Eh
Potential Energy -1820.09914798 Eh
Kinetic Energy 907.79961243 Eh
Virial Ratio 2.00495696
Dispersion correction -0.031732244 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 7.62692 -7.60199 0.02493
y -15.11055 15.45832 0.34777
z -3.20878 2.73710 -0.47168
μ [Debye] 1.49090

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.29953555 Eh
Final Single Point Energy -912.33126779
CPCM Dielectric -0.01906211 Eh
Nuclear Repulsion 1966.36016916 Eh
Dispersion correction -0.031732244 Eh

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