GENERAL INFO

Title: spiroxamine_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433775
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 1.422406
O1 C5 1.417134
O2 C12 1.413000
O2 C5 1.409996
N3 C16 1.453193
N3 C18 1.460673
N3 C17 1.459293
C4 C7 1.531646
C4 H22 1.100184
C4 C6 1.531447
C4 C8 1.551754
C5 C10 1.526174
C5 C9 1.516384
C6 H23 1.090593
C6 C9 1.526858
C6 H24 1.094197
C7 C10 1.525877
C7 H25 1.093942
C7 H26 1.091229
C8 C13 1.531893
C8 C15 1.530277
C8 C14 1.531534
C9 H28 1.094017
C9 H27 1.093163
C10 H30 1.094000
C10 H29 1.094297
C11 C16 1.518001
C11 H31 1.094999
C11 C12 1.531290
C12 H32 1.097236
C12 H33 1.089682
C13 H36 1.090597
C13 H35 1.092258
C13 H34 1.092926
C14 H37 1.092779
C14 H38 1.092274
C14 H39 1.090716
C15 H42 1.091633
C15 H40 1.091664
C15 H41 1.092470
C16 H44 1.101357
C16 H43 1.092768
C17 H45 1.093369
C17 H46 1.101527
C17 C19 1.522915
C18 C20 1.524763
C18 H48 1.089616
C18 H47 1.092890
C19 H49 1.092710
C19 H50 1.093000
C19 C21 1.521490
C20 H53 1.091316
C20 H51 1.090830
C20 H52 1.091105
C21 H55 1.091582
C21 H56 1.090296
C21 H54 1.091614

Solvation input

CPCM Dielectric -0.02025905Eh

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 -912.30363199 Eh
Nuclear Repulsion 1916.77321943 Eh
Electronic Energy -2829.07685142 Eh
One Electron Energy -5047.08008887 Eh
Two Electron Energy 2218.00323745 Eh
Potential Energy -1820.10454524 Eh
Kinetic Energy 907.80091325 Eh
Virial Ratio 2.00496003
Dispersion correction -0.030121874 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.18272 -2.43618 -0.25346
y -16.79224 16.29863 -0.49361
z 1.74537 -0.86944 0.87593
μ [Debye] 2.63557

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30363199 Eh
Final Single Point Energy -912.33375386
CPCM Dielectric -0.02025905 Eh
Nuclear Repulsion 1916.77321943 Eh
Dispersion correction -0.030121874 Eh

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