GENERAL INFO

Title: spiroxamine_CONF241_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433798
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 1.422294
O1 C5 1.419541
O2 C12 1.411694
O2 C5 1.410202
N3 C17 1.458582
N3 C16 1.452359
N3 C18 1.460534
C4 C7 1.532081
C4 H22 1.100241
C4 C6 1.531296
C4 C8 1.551706
C5 C10 1.525533
C5 C9 1.517088
C6 H23 1.090657
C6 C9 1.525554
C6 H24 1.094218
C7 C10 1.527238
C7 H25 1.094309
C7 H26 1.091104
C8 C14 1.531756
C8 C13 1.530033
C8 C15 1.531822
C9 H28 1.094154
C9 H27 1.093203
C10 H30 1.094150
C10 H29 1.094270
C11 H31 1.095682
C11 C12 1.527543
C11 C16 1.516969
C12 H33 1.089683
C12 H32 1.097530
C13 H34 1.091531
C13 H35 1.091554
C13 H36 1.092516
C14 H38 1.090568
C14 H39 1.092248
C14 H37 1.092936
C15 H41 1.092838
C15 H40 1.092227
C15 H42 1.090719
C16 H44 1.102408
C16 H43 1.094782
C17 H46 1.094097
C17 H45 1.102094
C17 C19 1.520790
C18 C20 1.524650
C18 H47 1.091400
C18 H48 1.089704
C19 H49 1.092644
C19 H50 1.093149
C19 C21 1.522146
C20 H52 1.090703
C20 H53 1.091092
C20 H51 1.091172
C21 H54 1.091516
C21 H55 1.091444
C21 H56 1.090234

Solvation input

CPCM Dielectric -0.01958360Eh

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 -912.30425635 Eh
Nuclear Repulsion 1909.91605852 Eh
Electronic Energy -2822.22031487 Eh
One Electron Energy -5033.41614545 Eh
Two Electron Energy 2211.19583058 Eh
Potential Energy -1820.10325360 Eh
Kinetic Energy 907.79899725 Eh
Virial Ratio 2.00496284
Dispersion correction -0.029826395 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.06564 -2.31473 -0.24909
y -18.54852 18.14235 -0.40616
z 1.15923 -0.40993 0.74931
μ [Debye] 2.25702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30425635 Eh
Final Single Point Energy -912.33408275
CPCM Dielectric -0.0195836 Eh
Nuclear Repulsion 1909.91605852 Eh
Dispersion correction -0.029826395 Eh

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