GENERAL INFO

Title: spiroxamine_CONF547_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433740
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 1.420203
O1 C5 1.422222
O2 C12 1.414884
O2 C5 1.411072
N3 C16 1.452374
N3 C18 1.457492
N3 C17 1.465034
C4 C7 1.531418
C4 H22 1.100152
C4 C6 1.531744
C4 C8 1.550557
C5 C10 1.520129
C5 C9 1.523250
C6 H23 1.090955
C6 C9 1.526448
C6 H24 1.093994
C7 C10 1.525044
C7 H25 1.094371
C7 H26 1.090901
C8 C15 1.531745
C8 C14 1.531864
C8 C13 1.530289
C9 H28 1.094170
C9 H27 1.093889
C10 H30 1.093548
C10 H29 1.094384
C11 C12 1.522377
C11 H31 1.092932
C11 C16 1.524064
C12 H32 1.090697
C12 H33 1.095809
C13 H34 1.092440
C13 H36 1.091322
C13 H35 1.091821
C14 H38 1.090584
C14 H39 1.092139
C14 H37 1.092971
C15 H40 1.092991
C15 H42 1.092249
C15 H41 1.090651
C16 H44 1.102530
C16 H43 1.092964
C17 H46 1.096449
C17 H45 1.093685
C17 C19 1.522088
C18 H47 1.102176
C18 H48 1.092080
C18 C20 1.517779
C19 C21 1.521045
C19 H49 1.092840
C19 H50 1.093431
C20 H51 1.090771
C20 H53 1.090580
C20 H52 1.090813
C21 H54 1.090467
C21 H55 1.091731
C21 H56 1.091894

Solvation input

CPCM Dielectric -0.01951925Eh

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 -912.30089161 Eh
Nuclear Repulsion 1949.71180461 Eh
Electronic Energy -2862.01269621 Eh
One Electron Energy -5113.28927588 Eh
Two Electron Energy 2251.27657967 Eh
Potential Energy -1820.10285199 Eh
Kinetic Energy 907.80196039 Eh
Virial Ratio 2.00495585
Dispersion correction -0.031442897 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.15006 -4.50117 -0.35111
y -17.80151 18.03916 0.23765
z 0.42677 -0.24038 0.18639
μ [Debye] 1.17720

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30089161 Eh
Final Single Point Energy -912.3323345
CPCM Dielectric -0.01951925 Eh
Nuclear Repulsion 1949.71180461 Eh
Dispersion correction -0.031442897 Eh

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