GENERAL INFO

Title: spiroxamine_CONF782_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433705
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 1.410318
O1 C11 1.416056
O2 C5 1.422456
O2 C12 1.416886
N3 C16 1.450865
N3 C18 1.457141
N3 C17 1.459718
C4 C7 1.531875
C4 H22 1.100118
C4 C6 1.532005
C4 C8 1.552257
C5 C10 1.517920
C5 C9 1.523360
C6 C9 1.526210
C6 H23 1.090969
C6 H24 1.094132
C7 H25 1.094137
C7 C10 1.526379
C7 H26 1.090786
C8 C14 1.530207
C8 C13 1.531737
C8 C15 1.531628
C9 H28 1.094206
C9 H27 1.094308
C10 H29 1.093816
C10 H30 1.093511
C11 H31 1.097665
C11 C12 1.519631
C11 C16 1.510601
C12 H32 1.096833
C12 H33 1.090882
C13 H34 1.090604
C13 H35 1.092196
C13 H36 1.092948
C14 H39 1.091399
C14 H37 1.092443
C14 H38 1.091517
C15 H40 1.092977
C15 H41 1.092190
C15 H42 1.090605
C16 H44 1.094261
C16 H43 1.102240
C17 C19 1.528601
C17 H45 1.093301
C17 H46 1.099772
C18 H47 1.092595
C18 C20 1.525335
C18 H48 1.093718
C19 C21 1.520257
C19 H50 1.093904
C19 H49 1.091858
C20 H53 1.091636
C20 H51 1.091022
C20 H52 1.090654
C21 H55 1.090947
C21 H56 1.092251
C21 H54 1.089742

Solvation input

CPCM Dielectric -0.02273117Eh

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 -912.30068723 Eh
Nuclear Repulsion 1952.23406397 Eh
Electronic Energy -2864.53475120 Eh
One Electron Energy -5118.59482339 Eh
Two Electron Energy 2254.06007219 Eh
Potential Energy -1820.10597949 Eh
Kinetic Energy 907.80529226 Eh
Virial Ratio 2.00495194
Dispersion correction -0.031429521 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.72958 -3.62495 -0.89536
y -15.54762 15.57634 0.02872
z -2.34550 1.89186 -0.45364
μ [Debye] 2.55231

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30068723 Eh
Final Single Point Energy -912.33211675
CPCM Dielectric -0.02273117 Eh
Nuclear Repulsion 1952.23406397 Eh
Dispersion correction -0.031429521 Eh

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