GENERAL INFO

Title: spiroxamine_CONF67_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/433718
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 1.421511
O1 C5 1.413569
O2 C12 1.415773
O2 C5 1.409520
N3 C16 1.452224
N3 C18 1.457528
N3 C17 1.459055
C4 H22 1.100124
C4 C6 1.531851
C4 C8 1.551926
C4 C7 1.532007
C5 C10 1.516106
C5 C9 1.527581
C6 C9 1.526151
C6 H23 1.091040
C6 H24 1.093975
C7 C10 1.526443
C7 H26 1.090809
C7 H25 1.093962
C8 C13 1.531862
C8 C14 1.529694
C8 C15 1.531932
C9 H28 1.094388
C9 H27 1.093958
C10 H30 1.093610
C10 H29 1.093912
C11 H31 1.096102
C11 C16 1.521726
C11 C12 1.535300
C12 H33 1.094283
C12 H32 1.089600
C13 H35 1.092931
C13 H34 1.092160
C13 H36 1.090779
C14 H37 1.092486
C14 H38 1.091359
C14 H39 1.091291
C15 H41 1.090604
C15 H42 1.092904
C15 H40 1.092293
C16 H44 1.091832
C16 H43 1.100487
C17 H45 1.102430
C17 H46 1.089000
C17 C19 1.521617
C18 H47 1.101830
C18 H48 1.091624
C18 C20 1.518213
C19 H50 1.093092
C19 H49 1.093522
C19 C21 1.520977
C20 H53 1.090582
C20 H51 1.090456
C20 H52 1.090830
C21 H54 1.091510
C21 H56 1.092238
C21 H55 1.090556

Solvation input

CPCM Dielectric -0.02028279Eh

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 -912.30124457 Eh
Nuclear Repulsion 1935.49524072 Eh
Electronic Energy -2847.79648529 Eh
One Electron Energy -5085.13689781 Eh
Two Electron Energy 2237.34041252 Eh
Potential Energy -1820.10721700 Eh
Kinetic Energy 907.80597242 Eh
Virial Ratio 2.00495180
Dispersion correction -0.030455412 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 4.89496 -5.05948 -0.16452
y -9.42475 9.75878 0.33403
z -0.72473 -0.05068 -0.77541
μ [Debye] 2.18640

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -912.30124457 Eh
Final Single Point Energy -912.33169998
CPCM Dielectric -0.02028279 Eh
Nuclear Repulsion 1935.49524072 Eh
Dispersion correction -0.030455412 Eh

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