GENERAL INFO

Title: spiroxamine_CONF355_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433774
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 1.418684
O1 C5 1.407099
O2 C12 1.417371
O2 C5 1.415910
N3 C16 1.449555
N3 C18 1.456783
N3 C17 1.457393
C4 H22 1.100148
C4 C6 1.531620
C4 C7 1.531735
C4 C8 1.551006
C5 C10 1.516515
C5 C9 1.525593
C6 H23 1.091073
C6 C9 1.524909
C6 H24 1.093907
C7 H26 1.090654
C7 C10 1.527265
C7 H25 1.094225
C8 C13 1.532014
C8 C15 1.529962
C8 C14 1.531410
C9 H27 1.094193
C9 H28 1.094192
C10 H30 1.093239
C10 H29 1.093722
C11 C12 1.533945
C11 H31 1.096733
C11 C16 1.524667
C12 H32 1.094959
C12 H33 1.092467
C13 H35 1.092822
C13 H34 1.090601
C13 H36 1.092280
C14 H39 1.090659
C14 H38 1.092290
C14 H37 1.092888
C15 H41 1.092489
C15 H42 1.091749
C15 H40 1.091253
C16 H44 1.095252
C16 H43 1.093431
C17 C19 1.522946
C17 H46 1.091489
C17 H45 1.100337
C18 H47 1.100023
C18 H48 1.091396
C18 C20 1.519074
C19 C21 1.520853
C19 H50 1.092894
C19 H49 1.093512
C20 H51 1.090159
C20 H52 1.090666
C20 H53 1.090554
C21 H54 1.091773
C21 H56 1.090213
C21 H55 1.091380

Solvation input

CPCM Dielectric -0.02070218Eh

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 -912.30320026 Eh
Nuclear Repulsion 1901.21525133 Eh
Electronic Energy -2813.51845159 Eh
One Electron Energy -5015.87383691 Eh
Two Electron Energy 2202.35538532 Eh
Potential Energy -1820.11212218 Eh
Kinetic Energy 907.80892192 Eh
Virial Ratio 2.00495069
Dispersion correction -0.028616870 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.09783 -2.23427 -0.13644
y -15.34011 15.18271 -0.15740
z -4.54715 3.69351 -0.85363
μ [Debye] 2.23343

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30320026 Eh
Final Single Point Energy -912.33181713
CPCM Dielectric -0.02070218 Eh
Nuclear Repulsion 1901.21525133 Eh
Dispersion correction -0.028616870 Eh

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