GENERAL INFO

Title: Chromafenozide_CONF33_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344530
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 1.351196
O1 C16 1.425789
O2 C17 1.221220
O3 C18 1.221596
N4 N5 1.367980
N4 C17 1.362480
N4 C6 1.496915
N5 H45 1.010202
N5 C18 1.355060
C6 C11 1.529565
C6 C13 1.526554
C6 C12 1.529079
C7 C10 1.402473
C7 C8 1.506553
C7 C14 1.396890
C8 H31 1.094948
C8 C9 1.520645
C8 H30 1.091424
C9 H33 1.090478
C9 H32 1.092908
C9 C16 1.508798
C10 C15 1.398302
C10 C21 1.503523
C11 H34 1.090540
C11 H36 1.091453
C11 H35 1.088062
C12 H39 1.091478
C12 H38 1.090858
C12 H37 1.088069
C13 H42 1.090134
C13 H40 1.090778
C13 H41 1.089986
C14 C19 1.393449
C15 C20 1.395942
C15 C18 1.488004
C16 H44 1.095527
C16 H43 1.089143
C17 C22 1.499033
C19 H46 1.082470
C19 C20 1.375811
C20 H47 1.082436
C21 H49 1.093054
C21 H50 1.087572
C21 H48 1.089704
C22 C23 1.387142
C22 C24 1.393607
C23 H51 1.084030
C23 C25 1.394680
C24 C26 1.387725
C24 H52 1.084191
C25 C28 1.499415
C25 C27 1.388656
C26 C29 1.500280
C26 C27 1.395236
C27 H53 1.084966
C28 H55 1.090871
C28 H54 1.091436
C28 H56 1.089113
C29 H57 1.092881
C29 H59 1.090494
C29 H58 1.089174

Solvation input

CPCM Dielectric -0.05709744Eh

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 -1267.94995930 Eh
Nuclear Repulsion 2935.04432494 Eh
Electronic Energy -4202.99428424 Eh
One Electron Energy -7560.43810399 Eh
Two Electron Energy 3357.44381975 Eh
Potential Energy -2530.17608268 Eh
Kinetic Energy 1262.22612338 Eh
Virial Ratio 2.00453472
Dispersion correction -0.035966449 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.47236 2.97756 3.44992
y 11.41033 -9.21532 2.19501
z -8.75515 6.08580 -2.66935
μ [Debye] 12.41206

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1267.9499593 Eh
Final Single Point Energy -1267.98592575
CPCM Dielectric -0.05709744 Eh
Nuclear Repulsion 2935.04432494 Eh
Dispersion correction -0.035966449 Eh

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