cinidon-ethyl_CONF32_octanol

Title:	cinidon-ethyl_CONF32_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364341
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H17Cl2NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
cinidon-ethyl_CONF32_octanol
Cl	-2.687182	2.871227	-0.331431
Cl	-3.170848	0.183202	1.703350
O	2.220622	-1.426640	1.295539
O	3.733907	1.676286	-1.666030
O	-5.194113	-1.456867	0.644205
O	-4.359654	-1.838277	-1.393656
N	2.617481	0.296780	-0.189395
C	6.694117	-1.899286	0.625326
C	6.948610	-1.420326	-0.803890
C	5.211511	-2.177246	0.881244
C	6.222599	-0.108267	-1.105991
C	4.395350	-1.088172	0.292072
C	4.840956	-0.175355	-0.571086
C	2.961959	-0.821992	0.566270
C	3.723838	0.738741	-0.912470
C	1.346675	0.903123	-0.207792
C	0.222573	0.144949	-0.497443
C	1.219456	2.259184	0.064774
C	-1.045039	0.719418	-0.491423
C	-0.028478	2.853711	0.021686
C	-1.150659	2.087609	-0.250838
C	-2.205339	-0.137906	-0.770699
C	-3.172039	-0.431750	0.094899
C	-4.299887	-1.320504	-0.305246
C	-6.346848	-2.277759	0.375819
C	-7.236772	-2.223287	1.589985
H	5.009579	-2.268576	1.951216
H	4.912538	-3.132034	0.436471
H	6.206658	0.092732	-2.179811
H	6.745092	0.738969	-0.649657
H	7.274080	-2.801171	0.826636
H	7.043808	-1.138617	1.329523
H	8.019208	-1.291919	-0.970704
H	6.612184	-2.186849	-1.508339
H	0.318863	-0.907739	-0.730138
H	2.085427	2.858007	0.311839
H	-0.126255	3.913817	0.211337
H	-2.251465	-0.602375	-1.749994
H	-6.864220	-1.900006	-0.508085
H	-6.022076	-3.299765	0.170381
H	-6.728008	-2.592527	2.480858
H	-7.592512	-1.211311	1.784693
H	-8.108286	-2.855333	1.419063

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C21	1.726689
Cl2	C23	1.721999
O3	C14	1.202919
O4	C15	1.202890
O5	C24	1.311370
O5	C25	1.440379
O6	C24	1.206771
N7	C14	1.393322
N7	C16	1.408168
N7	C15	1.393626
C8	H31	1.090999
C8	C9	1.528669
C8	C10	1.529992
C8	H32	1.093981
C9	H33	1.091098
C9	H34	1.094070
C9	C11	1.529659
C10	C12	1.483012
C10	H27	1.092684
C10	H28	1.094910
C11	C13	1.483092
C11	H29	1.092586
C11	H30	1.095011
C12	C13	1.332982
C12	C14	1.483457
C13	C15	1.483262
C16	C18	1.389021
C16	C17	1.386481
C17	H35	1.082391
C17	C19	1.391722
C18	H36	1.081451
C18	C20	1.382989
C19	C21	1.393192
C19	C22	1.469454
C20	C21	1.385811
C20	H37	1.081366
C22	H38	1.084840
C22	C23	1.330456
C23	C24	1.490651
C25	H40	1.091869
C25	H39	1.091631
C25	C26	1.506364
C26	H41	1.090337
C26	H42	1.090210
C26	H43	1.090061

Solvation input


CPCM Dielectric	-0.03331553Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.48592465	Eh
Nuclear Repulsion	2520.87628313	Eh
Electronic Energy	-4531.36220778	Eh
One Electron Energy	-7768.67798682	Eh
Two Electron Energy	3237.31577904	Eh
Potential Energy	-4015.10150653	Eh
Kinetic Energy	2004.61558188	Eh
Virial Ratio	2.00292841
Dispersion correction	-0.020706617	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.06940	-21.31807	1.75133
y	-21.32314	20.44058	-0.88256
z	0.13603	0.27773	0.41376
μ [Debye]			5.09456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.48592465	Eh
Final Single Point Energy	-2010.50663127
CPCM Dielectric	-0.03331553	Eh
Nuclear Repulsion	2520.87628313	Eh
Dispersion correction	-0.020706617	Eh

Report data

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