GENERAL INFO

Title: Cyenopyrafen_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/347740
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 C20 1.364643
O1 C16 1.364794
O2 C20 1.197403
N3 N4 1.322110
N3 C27 1.444753
N3 C15 1.359042
N4 C25 1.324560
N5 C29 1.154531
C6 C7 1.523263
C6 C10 1.533201
C6 C8 1.533558
C6 C9 1.527607
C7 C12 1.398272
C7 C13 1.392349
C8 H31 1.090630
C8 H30 1.091837
C8 H32 1.091693
C9 H34 1.091600
C9 H35 1.091400
C9 H33 1.091111
C10 H36 1.090735
C10 H37 1.091542
C10 H38 1.091916
C11 C22 1.530586
C11 C23 1.536527
C11 C20 1.513483
C11 C21 1.526226
C12 H39 1.082922
C12 C17 1.382245
C13 C18 1.388447
C13 H40 1.081154
C14 C18 1.389221
C14 C17 1.393736
C14 C19 1.475189
C15 C16 1.454122
C15 C24 1.384029
C16 C19 1.348106
C17 H41 1.083376
C18 H42 1.082600
C19 C29 1.422006
C21 H44 1.090243
C21 H45 1.089914
C21 H43 1.091086
C22 H48 1.090849
C22 H46 1.090701
C22 H47 1.089308
C23 H51 1.090982
C23 H49 1.090709
C23 H50 1.090022
C24 C26 1.488913
C24 C25 1.404426
C25 C28 1.486569
C26 H53 1.089355
C26 H52 1.090460
C26 H54 1.092170
C27 H56 1.089084
C27 H57 1.086608
C27 H55 1.087224
C28 H58 1.088657
C28 H59 1.091253
C28 H60 1.091007

Solvation input

CPCM Dielectric -0.03759409Eh

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 -1248.03361166 Eh
Nuclear Repulsion 2870.87013399 Eh
Electronic Energy -4118.90374565 Eh
One Electron Energy -7400.94849374 Eh
Two Electron Energy 3282.04474809 Eh
Potential Energy -2490.40934427 Eh
Kinetic Energy 1242.37573261 Eh
Virial Ratio 2.00455408
Dispersion correction -0.035630923 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 25.36655 -23.58028 1.78628
y -20.23689 17.07418 -3.16270
z 4.30479 -4.70470 -0.39991
μ [Debye] 9.28831

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1248.03361166 Eh
Final Single Point Energy -1248.06924258
CPCM Dielectric -0.03759409 Eh
Nuclear Repulsion 2870.87013399 Eh
Dispersion correction -0.035630923 Eh

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