GENERAL INFO

Title: spiroxamine_CONF296_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433784
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 1.422997
O1 C5 1.420021
O2 C12 1.414462
O2 C5 1.409384
N3 C17 1.458080
N3 C18 1.459439
N3 C16 1.454362
C4 H22 1.100232
C4 C6 1.531850
C4 C8 1.551399
C4 C7 1.530878
C5 C10 1.526571
C5 C9 1.517742
C6 H23 1.090914
C6 C9 1.527278
C6 H24 1.093989
C7 H25 1.094145
C7 H26 1.090806
C7 C10 1.524988
C8 C14 1.531676
C8 C13 1.529972
C8 C15 1.531983
C9 H27 1.093264
C9 H28 1.094008
C10 H30 1.093568
C10 H29 1.094360
C11 C12 1.527413
C11 H31 1.094604
C11 C16 1.521886
C12 H32 1.096005
C12 H33 1.089276
C13 H34 1.091363
C13 H36 1.091436
C13 H35 1.092526
C14 H39 1.092929
C14 H37 1.090713
C14 H38 1.092229
C15 H42 1.092942
C15 H41 1.092191
C15 H40 1.090549
C16 H44 1.101144
C16 H43 1.093807
C17 H45 1.092665
C17 C19 1.521440
C17 H46 1.102060
C18 H47 1.092497
C18 C20 1.524759
C18 H48 1.091677
C19 H49 1.093114
C19 C21 1.521598
C19 H50 1.092474
C20 H52 1.090827
C20 H51 1.091177
C20 H53 1.090929
C21 H54 1.090177
C21 H56 1.091398
C21 H55 1.091437

Solvation input

CPCM Dielectric -0.01966001Eh

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 -912.30338294 Eh
Nuclear Repulsion 1867.03370555 Eh
Electronic Energy -2779.33708849 Eh
One Electron Energy -4947.50315174 Eh
Two Electron Energy 2168.16606325 Eh
Potential Energy -1820.10435768 Eh
Kinetic Energy 907.80097474 Eh
Virial Ratio 2.00495969
Dispersion correction -0.028145337 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.29484 -0.19169 -0.48653
y -12.79077 12.02367 -0.76710
z -1.44748 1.76122 0.31374
μ [Debye] 2.44276

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30338294 Eh
Final Single Point Energy -912.33152828
CPCM Dielectric -0.01966001 Eh
Nuclear Repulsion 1867.03370555 Eh
Dispersion correction -0.028145337 Eh

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