GENERAL INFO

Title: Acrinathrin_CONF264_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453158
Program: Orca 5.0.2 - RELEASE
Author: Alcamí, Manuel
Formula: C26H21F6NO5
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
F1 C30 1.334240
F2 C30 1.331505
F3 C30 1.331404
F4 C31 1.332367
F5 C31 1.332456
F6 C31 1.330586
O7 C19 1.343273
O7 C21 1.422399
O8 C19 1.204036
O9 C22 1.359289
O9 C26 1.403094
O10 C22 1.202172
O11 C33 1.366466
O11 C28 1.365773
N12 C24 1.148612
C13 C17 1.507623
C13 C16 1.509382
C13 C14 1.491957
C13 C15 1.521215
C14 H39 1.084374
C14 C15 1.521099
C14 C18 1.474801
C15 H40 1.083639
C15 C19 1.470670
C16 H43 1.091308
C16 H41 1.090765
C16 H42 1.091664
C17 H44 1.091619
C17 H46 1.091261
C17 H45 1.087948
C18 C20 1.337969
C18 H47 1.084257
C20 C22 1.458479
C20 H48 1.081541
C21 C24 1.467226
C21 H49 1.092875
C21 C23 1.511235
C23 C27 1.392530
C23 C25 1.386420
C25 C28 1.389165
C25 H50 1.083293
C26 C30 1.529974
C26 C31 1.529354
C26 H51 1.096409
C27 C29 1.384172
C27 H52 1.083056
C28 C32 1.384740
C29 H53 1.081912
C29 C32 1.387180
C32 H54 1.082524
C33 C35 1.390053
C33 C34 1.389790
C34 H55 1.082964
C34 C36 1.385679
C35 H56 1.082364
C35 C37 1.388691
C36 H57 1.082406
C36 C38 1.388476
C37 H58 1.081881
C37 C38 1.386961
C38 H59 1.081999

Solvation input

CPCM Dielectric -0.04194363Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
F 1.7300
O 1.6280
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2033.58674839 Eh
Nuclear Repulsion 4613.62956115 Eh
Electronic Energy -6647.21630954 Eh
One Electron Energy -11975.29192072 Eh
Two Electron Energy 5328.07561119 Eh
Potential Energy -4059.35836769 Eh
Kinetic Energy 2025.77161931 Eh
Virial Ratio 2.00385785
Dispersion correction -0.036758962 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -48.76625 48.42494 -0.34131
y 14.72239 -12.36783 2.35456
z 20.69574 -21.84194 -1.14620
μ [Debye] 6.71257

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2033.58674839 Eh
Final Single Point Energy -2033.62350735
CPCM Dielectric -0.04194363 Eh
Nuclear Repulsion 4613.62956115 Eh
Dispersion correction -0.036758962 Eh

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