cinidon-ethyl_CONF35_water

Title:	cinidon-ethyl_CONF35_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364317
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_CONF35_water
Cl	-2.677211	2.856666	-0.572379
Cl	-3.392449	-0.289223	-1.446909
O	2.671840	0.007744	2.223771
O	3.311957	0.321171	-2.271056
O	-5.259441	-1.457204	0.310849
O	-4.205017	-1.142140	2.255776
N	2.630259	0.331736	-0.063590
C	6.888236	-1.266933	1.113243
C	6.795406	-1.834955	-0.302293
C	5.515942	-1.172871	1.782846
C	5.949774	-0.950134	-1.219616
C	4.534628	-0.624097	0.816296
C	4.728012	-0.519026	-0.498679
C	3.193585	-0.083701	1.141405
C	3.520399	0.087573	-1.107281
C	1.357433	0.919078	-0.202771
C	0.247364	0.299451	0.349091
C	1.214700	2.122818	-0.881904
C	-1.019255	0.865543	0.232373
C	-0.038479	2.692601	-1.012254
C	-1.144726	2.071498	-0.453523
C	-2.145364	0.176307	0.874635
C	-3.204481	-0.347075	0.262132
C	-4.270266	-1.023729	1.054157
C	-6.359871	-2.115712	0.972950
C	-7.366009	-2.498745	-0.079950
H	5.559042	-0.549077	2.678710
H	5.178043	-2.159225	2.116672
H	5.684924	-1.478253	-2.138728
H	6.512688	-0.064318	-1.531145
H	7.547583	-1.886549	1.722071
H	7.339086	-0.271123	1.075177
H	7.793656	-1.948323	-0.726642
H	6.354903	-2.835310	-0.262275
H	0.348132	-0.645246	0.866766
H	2.074349	2.634388	-1.292119
H	-0.147566	3.634381	-1.531733
H	-2.077368	0.046546	1.949120
H	-5.987543	-2.995266	1.500698
H	-6.796598	-1.435317	1.705752
H	-6.946092	-3.191975	-0.808478
H	-8.208086	-2.993837	0.402800
H	-7.751020	-1.625932	-0.606977

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	1.726014
Cl2	C23	1.720320
O3	C14	1.205030
O4	C15	1.205151
O5	C25	1.443245
O5	C24	1.311059
O6	C24	1.209201
N7	C16	1.408697
N7	C14	1.393534
N7	C15	1.393290
C8	H31	1.090566
C8	C10	1.529839
C8	C9	1.528073
C8	H32	1.093779
C9	H34	1.093780
C9	H33	1.090609
C9	C11	1.529537
C10	H27	1.092497
C10	C12	1.482683
C10	H28	1.094765
C11	H29	1.092622
C11	H30	1.094802
C11	C13	1.482669
C12	C14	1.481931
C12	C13	1.333265
C13	C15	1.482123
C16	C18	1.389455
C16	C17	1.385909
C17	H35	1.081940
C17	C19	1.392267
C18	H36	1.081192
C18	C20	1.382788
C19	C22	1.468219
C19	C21	1.393027
C20	C21	1.386265
C20	H37	1.081068
C22	H38	1.084426
C22	C23	1.330721
C23	C24	1.490323
C25	H40	1.091177
C25	H39	1.091220
C25	C26	1.505864
C26	H41	1.089794
C26	H43	1.089859
C26	H42	1.089613

Solvation input


CPCM Dielectric	-0.03960600Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2010.47491690	Eh
Nuclear Repulsion	2516.11934882	Eh
Electronic Energy	-4526.59426573	Eh
One Electron Energy	-7759.10705722	Eh
Two Electron Energy	3232.51279150	Eh
Potential Energy	-4015.08546583	Eh
Kinetic Energy	2004.61054892	Eh
Virial Ratio	2.00292544
Dispersion correction	-0.020577628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.44933	-21.62143	1.82790
y	-20.24466	19.25064	-0.99403
z	7.31003	-7.40433	-0.09430
μ [Debye]			5.29414

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4749169	Eh
Final Single Point Energy	-2010.49549453
CPCM Dielectric	-0.039606	Eh
Nuclear Repulsion	2516.11934882	Eh
Dispersion correction	-0.020577628	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License