GENERAL INFO

Title: spiroxamine_CONF404_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433770
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 1.422615
O1 C5 1.419246
O2 C12 1.414350
O2 C5 1.409151
N3 C16 1.454709
N3 C18 1.458395
N3 C17 1.459087
C4 H22 1.100319
C4 C6 1.531512
C4 C8 1.550911
C4 C7 1.531536
C5 C10 1.526971
C5 C9 1.517277
C6 H23 1.091024
C6 C9 1.526084
C6 H24 1.094056
C7 H26 1.090826
C7 H25 1.094343
C7 C10 1.526853
C8 C13 1.531829
C8 C14 1.531810
C8 C15 1.529325
C9 H27 1.093164
C9 H28 1.093949
C10 H30 1.094046
C10 H29 1.094362
C11 H31 1.095351
C11 C12 1.530275
C11 C16 1.519008
C12 H32 1.096690
C12 H33 1.089299
C13 H35 1.090662
C13 H36 1.092867
C13 H34 1.092140
C14 H37 1.090640
C14 H39 1.092154
C14 H38 1.092939
C15 H42 1.092484
C15 H41 1.091338
C15 H40 1.091697
C16 H44 1.100865
C16 H43 1.092044
C17 H45 1.092445
C17 H46 1.102751
C17 C19 1.521459
C18 H48 1.101738
C18 H47 1.091065
C18 C20 1.517778
C19 H50 1.093056
C19 H49 1.092907
C19 C21 1.520794
C20 H51 1.090908
C20 H52 1.090459
C20 H53 1.090673
C21 H56 1.091670
C21 H54 1.090330
C21 H55 1.091436

Solvation input

CPCM Dielectric -0.01989736Eh

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 -912.30434359 Eh
Nuclear Repulsion 1872.41949088 Eh
Electronic Energy -2784.72383446 Eh
One Electron Energy -4958.25001740 Eh
Two Electron Energy 2173.52618293 Eh
Potential Energy -1820.11041446 Eh
Kinetic Energy 907.80607088 Eh
Virial Ratio 2.00495510
Dispersion correction -0.028252128 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.18346 -1.62174 -0.43828
y -9.88231 9.22528 -0.65702
z 4.50921 -3.90800 0.60121
μ [Debye] 2.52295

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30434359 Eh
Final Single Point Energy -912.33259571
CPCM Dielectric -0.01989736 Eh
Nuclear Repulsion 1872.41949088 Eh
Dispersion correction -0.028252128 Eh

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