GENERAL INFO

Title: Chromafenozide_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344559
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 C16 1.423527
O1 C14 1.347356
O2 C17 1.218127
O3 C18 1.217849
N4 N5 1.365746
N4 C17 1.363916
N4 C6 1.496753
N5 C18 1.356770
N5 H45 1.009445
C6 C12 1.528886
C6 C11 1.527438
C6 C13 1.528927
C7 C8 1.506955
C7 C14 1.398135
C7 C10 1.401506
C8 C9 1.521136
C8 H31 1.095004
C8 H30 1.091517
C9 H32 1.093145
C9 C16 1.509012
C9 H33 1.090879
C10 C15 1.399157
C10 C21 1.502216
C11 H35 1.090308
C11 H36 1.091213
C11 H34 1.090062
C12 H38 1.091403
C12 H39 1.087847
C12 H37 1.090299
C13 H41 1.091663
C13 H42 1.090995
C13 H40 1.086929
C14 C19 1.392683
C15 C18 1.488210
C15 C20 1.394779
C16 H43 1.089522
C16 H44 1.096161
C17 C22 1.497898
C19 C20 1.377081
C19 H46 1.082820
C20 H47 1.083301
C21 H48 1.092699
C21 H49 1.086471
C21 H50 1.089378
C22 C23 1.390895
C22 C24 1.389086
C23 H51 1.084444
C23 C25 1.390025
C24 C26 1.391701
C24 H52 1.084102
C25 C28 1.500154
C25 C27 1.393143
C26 C29 1.499616
C26 C27 1.391008
C27 H53 1.084781
C28 H54 1.092230
C28 H56 1.089499
C28 H55 1.090512
C29 H57 1.091824
C29 H59 1.091188
C29 H58 1.089398

Solvation input

CPCM Dielectric -0.04294924Eh

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 -1267.96393925 Eh
Nuclear Repulsion 2906.44484314 Eh
Electronic Energy -4174.40878240 Eh
One Electron Energy -7503.18671437 Eh
Two Electron Energy 3328.77793197 Eh
Potential Energy -2530.20517451 Eh
Kinetic Energy 1262.24123525 Eh
Virial Ratio 2.00453376
Dispersion correction -0.035061903 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.63813 2.38483 3.02295
y -3.19552 3.43029 0.23478
z -1.97036 0.06199 -1.90837
μ [Debye] 9.10632

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.96393925 Eh
Final Single Point Energy -1267.99900116
CPCM Dielectric -0.04294924 Eh
Nuclear Repulsion 2906.44484314 Eh
Dispersion correction -0.035061903 Eh

Report data Creative Commons License
This HTML file Creative Commons License