GENERAL INFO

Title: spiroxamine_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433792
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 C5 1.410858
O1 C11 1.419164
O2 C5 1.420951
O2 C12 1.415586
N3 C18 1.456378
N3 C16 1.449624
N3 C17 1.459447
C4 H22 1.100081
C4 C7 1.531764
C4 C6 1.531859
C4 C8 1.552196
C5 C10 1.518392
C5 C9 1.523423
C6 H23 1.091074
C6 C9 1.526216
C6 H24 1.094053
C7 H26 1.090731
C7 C10 1.526379
C7 H25 1.094231
C8 C13 1.531942
C8 C14 1.530242
C8 C15 1.531257
C9 H27 1.094172
C9 H28 1.094254
C10 H30 1.093497
C10 H29 1.093911
C11 H31 1.098047
C11 C12 1.519749
C11 C16 1.517073
C12 H32 1.097290
C12 H33 1.090978
C13 H34 1.092977
C13 H35 1.090692
C13 H36 1.092175
C14 H37 1.091355
C14 H38 1.091620
C14 H39 1.092300
C15 H41 1.090656
C15 H40 1.092296
C15 H42 1.092844
C16 H43 1.094469
C16 H44 1.101016
C17 H46 1.098567
C17 H45 1.089005
C17 C19 1.523915
C18 H47 1.093789
C18 H48 1.092749
C18 C20 1.526367
C19 H50 1.093418
C19 H49 1.093939
C19 C21 1.520588
C20 H52 1.090931
C20 H53 1.091013
C20 H51 1.090893
C21 H55 1.092703
C21 H54 1.090942
C21 H56 1.089871

Solvation input

CPCM Dielectric -0.01811425Eh

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 -912.30063935 Eh
Nuclear Repulsion 1933.31996263 Eh
Electronic Energy -2845.62060198 Eh
One Electron Energy -5080.42456929 Eh
Two Electron Energy 2234.80396731 Eh
Potential Energy -1820.10803291 Eh
Kinetic Energy 907.80739357 Eh
Virial Ratio 2.00494956
Dispersion correction -0.030282164 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.46295 -4.03374 -0.57079
y -15.76425 15.57817 -0.18608
z -0.96831 1.13205 0.16374
μ [Debye] 1.58172

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30063935 Eh
Final Single Point Energy -912.33092151
CPCM Dielectric -0.01811425 Eh
Nuclear Repulsion 1933.31996263 Eh
Dispersion correction -0.030282164 Eh

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