GENERAL INFO

Title: spiroxamine_CONF278_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433789
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 1.421453
O1 C5 1.417629
O2 C12 1.413166
O2 C5 1.410374
N3 C18 1.452555
N3 C17 1.452804
N3 C16 1.446644
C4 H22 1.100158
C4 C7 1.532262
C4 C6 1.531500
C4 C8 1.551834
C5 C10 1.526383
C5 C9 1.517492
C6 H23 1.090736
C6 C9 1.525538
C6 H24 1.094364
C7 H26 1.091153
C7 C10 1.526942
C7 H25 1.094401
C8 C15 1.531274
C8 C13 1.529700
C8 C14 1.531795
C9 H28 1.094033
C9 H27 1.093177
C10 H30 1.094450
C10 H29 1.094227
C11 H31 1.095074
C11 C12 1.530235
C11 C16 1.524212
C12 H33 1.089726
C12 H32 1.097558
C13 H35 1.091693
C13 H36 1.092531
C13 H34 1.091213
C14 H38 1.090685
C14 H39 1.092158
C14 H37 1.092919
C15 H41 1.092835
C15 H40 1.092349
C15 H42 1.090687
C16 H43 1.096470
C16 H44 1.092734
C17 H45 1.095423
C17 H46 1.099244
C17 C19 1.522600
C18 C20 1.528006
C18 H47 1.095523
C18 H48 1.092967
C19 H50 1.093072
C19 H49 1.092977
C19 C21 1.521566
C20 H51 1.089277
C20 H53 1.091219
C20 H52 1.090739
C21 H54 1.091724
C21 H56 1.090342
C21 H55 1.091558

Solvation input

CPCM Dielectric -0.01968161Eh

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 -912.30007505 Eh
Nuclear Repulsion 1975.63947773 Eh
Electronic Energy -2887.93955279 Eh
One Electron Energy -5164.84093503 Eh
Two Electron Energy 2276.90138225 Eh
Potential Energy -1820.09613286 Eh
Kinetic Energy 907.79605781 Eh
Virial Ratio 2.00496149
Dispersion correction -0.032420956 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.71546 -6.91151 -0.19605
y -17.32760 17.31682 -0.01078
z -1.82073 2.08978 0.26906
μ [Debye] 0.84663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30007505 Eh
Final Single Point Energy -912.33249601
CPCM Dielectric -0.01968161 Eh
Nuclear Repulsion 1975.63947773 Eh
Dispersion correction -0.032420956 Eh

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