GENERAL INFO

Title: spiroxamine_CONF401_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433771
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 1.425004
O1 C5 1.416783
O2 C12 1.414001
O2 C5 1.409016
N3 C17 1.456587
N3 C16 1.451805
N3 C18 1.458448
C4 H22 1.100110
C4 C6 1.532021
C4 C8 1.551305
C4 C7 1.531581
C5 C10 1.526351
C5 C9 1.516893
C6 H23 1.090910
C6 C9 1.526251
C6 H24 1.093942
C7 H25 1.094030
C7 H26 1.090998
C7 C10 1.526012
C8 C13 1.531898
C8 C15 1.530354
C8 C14 1.532017
C9 H27 1.093263
C9 H28 1.093988
C10 H30 1.094039
C10 H29 1.094318
C11 C12 1.533878
C11 H31 1.095255
C11 C16 1.534812
C12 H32 1.096155
C12 H33 1.089894
C13 H36 1.093028
C13 H35 1.090712
C13 H34 1.092195
C14 H37 1.092921
C14 H38 1.092248
C14 H39 1.090664
C15 H42 1.091305
C15 H41 1.091486
C15 H40 1.092485
C16 H44 1.091879
C16 H43 1.095498
C17 H45 1.092960
C17 H46 1.102479
C17 C19 1.522216
C18 H47 1.090558
C18 C20 1.519935
C18 H48 1.099922
C19 H50 1.092835
C19 H49 1.092645
C19 C21 1.521897
C20 H51 1.090968
C20 H53 1.091081
C20 H52 1.090594
C21 H56 1.091874
C21 H55 1.091553
C21 H54 1.090332

Solvation input

CPCM Dielectric -0.02106809Eh

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 -912.30221384 Eh
Nuclear Repulsion 1875.36343031 Eh
Electronic Energy -2787.66564415 Eh
One Electron Energy -4963.96375845 Eh
Two Electron Energy 2176.29811430 Eh
Potential Energy -1820.09580603 Eh
Kinetic Energy 907.79359219 Eh
Virial Ratio 2.00496657
Dispersion correction -0.028308863 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.08427 -1.50365 -0.41938
y -9.44176 9.42070 -0.02106
z 0.29884 -0.03039 0.26845
μ [Debye] 1.26679

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30221384 Eh
Final Single Point Energy -912.3305227
CPCM Dielectric -0.02106809 Eh
Nuclear Repulsion 1875.36343031 Eh
Dispersion correction -0.028308863 Eh

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