GENERAL INFO

Title: spiroxamine_CONF191_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433812
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 1.422792
O1 C5 1.419028
O2 C12 1.411623
O2 C5 1.409837
N3 C16 1.450907
N3 C18 1.458485
N3 C17 1.457333
C4 C7 1.531992
C4 H22 1.100128
C4 C6 1.531467
C4 C8 1.551919
C5 C10 1.526068
C5 C9 1.516785
C6 H23 1.090742
C6 C9 1.525454
C6 H24 1.094202
C7 H26 1.091145
C7 C10 1.526810
C7 H25 1.093690
C8 C15 1.531939
C8 C13 1.530329
C8 C14 1.531637
C9 H28 1.094172
C9 H27 1.093143
C10 H30 1.094108
C10 H29 1.094334
C11 H31 1.095388
C11 C12 1.529140
C11 C16 1.517378
C12 H33 1.089710
C12 H32 1.097512
C13 H36 1.091626
C13 H34 1.092522
C13 H35 1.091390
C14 H38 1.090621
C14 H39 1.092176
C14 H37 1.092960
C15 H41 1.092827
C15 H40 1.092253
C15 H42 1.090717
C16 H44 1.102771
C16 H43 1.095081
C17 C19 1.521656
C17 H45 1.101947
C17 H46 1.094367
C18 H48 1.089935
C18 H47 1.092008
C18 C20 1.525493
C19 H49 1.093018
C19 H50 1.093320
C19 C21 1.520801
C20 H53 1.091103
C20 H52 1.090528
C20 H51 1.091254
C21 H54 1.090159
C21 H56 1.090588
C21 H55 1.091896

Solvation input

CPCM Dielectric -0.01958765Eh

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 -912.30308282 Eh
Nuclear Repulsion 1924.52863231 Eh
Electronic Energy -2836.83171513 Eh
One Electron Energy -5062.68198593 Eh
Two Electron Energy 2225.85027080 Eh
Potential Energy -1820.10394451 Eh
Kinetic Energy 907.80086169 Eh
Virial Ratio 2.00495948
Dispersion correction -0.030503904 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 2.75475 -2.97155 -0.21680
y -17.67904 17.28167 -0.39737
z -0.14975 0.97811 0.82836
μ [Debye] 2.39938

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30308282 Eh
Final Single Point Energy -912.33358673
CPCM Dielectric -0.01958765 Eh
Nuclear Repulsion 1924.52863231 Eh
Dispersion correction -0.030503904 Eh

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