GENERAL INFO

Title: Chromafenozide_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344548
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C24H30N2O3
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 C14 1.347481
O1 C16 1.422949
O2 C17 1.217772
O3 C18 1.217707
N4 N5 1.367841
N4 C17 1.364667
N4 C6 1.495464
N5 H45 1.009661
N5 C18 1.358768
C6 C11 1.529803
C6 C13 1.526344
C6 C12 1.529359
C7 C10 1.402929
C7 C8 1.507092
C7 C14 1.396870
C8 H31 1.095090
C8 C9 1.521374
C8 H30 1.091587
C9 H33 1.090903
C9 H32 1.093121
C9 C16 1.509172
C10 C15 1.398209
C10 C21 1.503782
C11 H34 1.090294
C11 H36 1.091366
C11 H35 1.087496
C12 H39 1.091466
C12 H38 1.090948
C12 H37 1.087751
C13 H40 1.090388
C13 H41 1.090886
C13 H42 1.090060
C14 C19 1.393587
C15 C20 1.396032
C15 C18 1.489993
C16 H44 1.096058
C16 H43 1.089636
C17 C22 1.500364
C19 H46 1.082764
C19 C20 1.375456
C20 H47 1.082507
C21 H49 1.093078
C21 H50 1.087258
C21 H48 1.089880
C22 C23 1.386697
C22 C24 1.393665
C23 H51 1.084185
C23 C25 1.394714
C24 C26 1.387564
C24 H52 1.084590
C25 C28 1.499522
C25 C27 1.388188
C26 C29 1.499717
C26 C27 1.395072
C27 H53 1.085095
C28 H56 1.091231
C28 H55 1.091642
C28 H54 1.089370
C29 H57 1.092377
C29 H59 1.090505
C29 H58 1.089503

Solvation input

CPCM Dielectric -0.04489166Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -1267.96145612 Eh
Nuclear Repulsion 2927.38408123 Eh
Electronic Energy -4195.34553735 Eh
One Electron Energy -7544.99209167 Eh
Two Electron Energy 3349.64655432 Eh
Potential Energy -2530.19286881 Eh
Kinetic Energy 1262.23141269 Eh
Virial Ratio 2.00453961
Dispersion correction -0.035587778 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.39276 2.84228 3.23504
y 11.35946 -9.36904 1.99041
z -8.86120 6.43172 -2.42948
μ [Debye] 11.46055

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96145612 Eh
Final Single Point Energy -1267.99704389
CPCM Dielectric -0.04489166 Eh
Nuclear Repulsion 2927.38408123 Eh
Dispersion correction -0.035587778 Eh

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