GENERAL INFO

Title: Cyenopyrafen_CONF36_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347736
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H31N3O2
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 C16 1.362895
O1 C20 1.356491
O2 C20 1.198625
N3 C27 1.444670
N3 N4 1.324440
N3 C15 1.356035
N4 C25 1.322960
N5 C29 1.154668
C6 C10 1.533310
C6 C7 1.523368
C6 C8 1.527448
C6 C9 1.533838
C7 C13 1.392418
C7 C12 1.397556
C8 H32 1.091650
C8 H30 1.091372
C8 H31 1.091124
C9 H35 1.092037
C9 H33 1.091599
C9 H34 1.091048
C10 H37 1.090556
C10 H36 1.091496
C10 H38 1.091810
C11 C22 1.529461
C11 C23 1.526788
C11 C20 1.512985
C11 C21 1.537848
C12 C17 1.383527
C12 H39 1.082880
C13 H40 1.081076
C13 C18 1.387708
C14 C18 1.390958
C14 C17 1.394647
C14 C19 1.479318
C15 C16 1.454014
C15 C24 1.383146
C16 C19 1.347061
C17 H41 1.081417
C18 H42 1.083559
C19 C29 1.423562
C21 H45 1.090709
C21 H43 1.090791
C21 H44 1.090714
C22 H46 1.089703
C22 H47 1.090347
C22 H48 1.091061
C23 H49 1.089515
C23 H50 1.090087
C23 H51 1.091006
C24 C25 1.406190
C24 C26 1.486691
C25 C28 1.486310
C26 H53 1.091809
C26 H54 1.089858
C26 H52 1.091089
C27 H57 1.089899
C27 H56 1.086721
C27 H55 1.085887
C28 H60 1.091156
C28 H58 1.091432
C28 H59 1.088735

Solvation input

CPCM Dielectric -0.03966483Eh

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 -1248.03485983 Eh
Nuclear Repulsion 2846.23000041 Eh
Electronic Energy -4094.26486024 Eh
One Electron Energy -7351.41658991 Eh
Two Electron Energy 3257.15172967 Eh
Potential Energy -2490.41997161 Eh
Kinetic Energy 1242.38511178 Eh
Virial Ratio 2.00454750
Dispersion correction -0.034787076 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.86767 -25.16082 2.70685
y -13.91575 11.43751 -2.47824
z 5.38866 -5.59122 -0.20256
μ [Debye] 9.34252

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03485983 Eh
Final Single Point Energy -1248.06964691
CPCM Dielectric -0.03966483 Eh
Nuclear Repulsion 2846.23000041 Eh
Dispersion correction -0.034787076 Eh

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