GENERAL INFO

Title: Chromafenozide_CONF38_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344528
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 1.425274
O1 C14 1.350926
O2 C17 1.220696
O3 C18 1.221510
N4 N5 1.368089
N4 C17 1.363053
N4 C6 1.494888
N5 H45 1.009945
N5 C18 1.356150
C6 C12 1.529009
C6 C11 1.526280
C6 C13 1.528754
C7 C10 1.401863
C7 C8 1.506325
C7 C14 1.397025
C8 C9 1.520630
C8 H30 1.091119
C8 H31 1.094538
C9 C16 1.508547
C9 H33 1.090286
C9 H32 1.092676
C10 C15 1.398789
C10 C21 1.503794
C11 H35 1.089891
C11 H36 1.090553
C11 H34 1.089892
C12 H37 1.089859
C12 H38 1.090583
C12 H39 1.087311
C13 H40 1.090519
C13 H41 1.090330
C13 H42 1.087110
C14 C19 1.393290
C15 C20 1.396103
C15 C18 1.487287
C16 H44 1.095039
C16 H43 1.088632
C17 C22 1.498408
C19 H46 1.082475
C19 C20 1.375688
C20 H47 1.082303
C21 H50 1.089225
C21 H48 1.092723
C21 H49 1.087212
C22 C24 1.386215
C22 C23 1.393503
C23 C25 1.386847
C23 H51 1.084408
C24 H52 1.084056
C24 C26 1.395251
C25 C28 1.499190
C25 C27 1.395452
C26 C29 1.499244
C26 C27 1.388341
C27 H53 1.084748
C28 H54 1.091835
C28 H56 1.089771
C28 H55 1.089060
C29 H58 1.090769
C29 H57 1.090921
C29 H59 1.088785

Solvation input

CPCM Dielectric -0.05699298Eh

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 -1267.94972572 Eh
Nuclear Repulsion 2943.58907077 Eh
Electronic Energy -4211.53879649 Eh
One Electron Energy -7577.45499617 Eh
Two Electron Energy 3365.91619968 Eh
Potential Energy -2530.21087745 Eh
Kinetic Energy 1262.26115173 Eh
Virial Ratio 2.00450665
Dispersion correction -0.036223586 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.08301 2.50883 3.59184
y 11.60788 -9.40650 2.20138
z -9.12626 6.52554 -2.60073
μ [Debye] 12.58412

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.94972572 Eh
Final Single Point Energy -1267.98594931
CPCM Dielectric -0.05699298 Eh
Nuclear Repulsion 2943.58907077 Eh
Dispersion correction -0.036223586 Eh

Report data Creative Commons License
This HTML file Creative Commons License