GENERAL INFO

Title: spiroxamine_CONF239_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433799
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 1.419181
O1 C11 1.426532
O2 C5 1.410589
O2 C12 1.413014
N3 C18 1.457832
N3 C17 1.457752
N3 C16 1.453129
C4 C7 1.530695
C4 H22 1.100198
C4 C6 1.532379
C4 C8 1.551617
C5 C10 1.527256
C5 C9 1.516999
C6 H23 1.090760
C6 C9 1.526730
C6 H24 1.094228
C7 C10 1.525008
C7 H25 1.093111
C7 H26 1.091093
C8 C15 1.531931
C8 C13 1.530304
C8 C14 1.531485
C9 H28 1.094163
C9 H27 1.093204
C10 H29 1.094419
C10 H30 1.093789
C11 H31 1.095419
C11 C12 1.529142
C11 C16 1.525842
C12 H32 1.097501
C12 H33 1.089666
C13 H35 1.091527
C13 H36 1.092439
C13 H34 1.091353
C14 H38 1.090696
C14 H39 1.092328
C14 H37 1.093032
C15 H40 1.092953
C15 H41 1.090620
C15 H42 1.092292
C16 H43 1.093223
C16 H44 1.092877
C17 C19 1.521279
C17 H45 1.102605
C17 H46 1.094198
C18 H48 1.099989
C18 H47 1.092833
C18 C20 1.517691
C19 H49 1.092785
C19 C21 1.521857
C19 H50 1.093272
C20 H53 1.090743
C20 H52 1.090655
C20 H51 1.089174
C21 H56 1.091620
C21 H54 1.090257
C21 H55 1.091437

Solvation input

CPCM Dielectric -0.02075349Eh

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 -912.30370932 Eh
Nuclear Repulsion 1926.81977954 Eh
Electronic Energy -2839.12348885 Eh
One Electron Energy -5067.08086493 Eh
Two Electron Energy 2227.95737607 Eh
Potential Energy -1820.09754939 Eh
Kinetic Energy 907.79384008 Eh
Virial Ratio 2.00496794
Dispersion correction -0.030437676 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 3.40514 -3.63441 -0.22926
y -12.30457 12.35828 0.05371
z -1.73480 2.00985 0.27505
μ [Debye] 0.92033

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30370932 Eh
Final Single Point Energy -912.33414699
CPCM Dielectric -0.02075349 Eh
Nuclear Repulsion 1926.81977954 Eh
Dispersion correction -0.030437676 Eh

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