GENERAL INFO

Title: spiroxamine_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433782
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 1.424113
O1 C5 1.418561
O2 C12 1.412665
O2 C5 1.409944
N3 C17 1.457483
N3 C16 1.451192
N3 C18 1.457206
C4 C7 1.531004
C4 H22 1.100079
C4 C6 1.532028
C4 C8 1.551896
C5 C10 1.526669
C5 C9 1.516866
C6 H23 1.090890
C6 C9 1.526010
C6 H24 1.094176
C7 H26 1.091106
C7 C10 1.525776
C7 H25 1.092675
C8 C15 1.532252
C8 C13 1.530552
C8 C14 1.531358
C9 H28 1.094145
C9 H27 1.093179
C10 H30 1.094063
C10 H29 1.094453
C11 H31 1.095765
C11 C12 1.529433
C11 C16 1.525492
C12 H32 1.097648
C12 H33 1.089758
C13 H34 1.091508
C13 H35 1.092468
C13 H36 1.091541
C14 H38 1.090656
C14 H39 1.092221
C14 H37 1.092959
C15 H42 1.092900
C15 H41 1.092227
C15 H40 1.090712
C16 H44 1.093839
C16 H43 1.094971
C17 H46 1.101137
C17 H45 1.093692
C17 C19 1.524778
C18 H48 1.099611
C18 H47 1.091569
C18 C20 1.517358
C19 H49 1.093195
C19 H50 1.093267
C19 C21 1.520660
C20 H53 1.090931
C20 H52 1.090806
C20 H51 1.089472
C21 H54 1.092132
C21 H55 1.089247
C21 H56 1.090686

Solvation input

CPCM Dielectric -0.01999760Eh

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 -912.30183277 Eh
Nuclear Repulsion 1927.60020613 Eh
Electronic Energy -2839.90203890 Eh
One Electron Energy -5068.77715691 Eh
Two Electron Energy 2228.87511802 Eh
Potential Energy -1820.10423202 Eh
Kinetic Energy 907.80239926 Eh
Virial Ratio 2.00495640
Dispersion correction -0.030633347 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.91137 -3.14029 -0.22892
y -15.86208 15.90747 0.04539
z -0.15281 0.33145 0.17864
μ [Debye] 0.74703

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30183277 Eh
Final Single Point Energy -912.33246611
CPCM Dielectric -0.0199976 Eh
Nuclear Repulsion 1927.60020613 Eh
Dispersion correction -0.030633347 Eh

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