cinidon-ethyl_CONF49_water

Title:	cinidon-ethyl_CONF49_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364312
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_CONF49_water
Cl	-2.728701	2.911881	-0.862090
Cl	-2.994937	1.193494	2.044194
O	2.145047	-0.889639	1.681361
O	3.517617	0.901031	-2.270658
O	-4.562685	-1.718525	0.034653
O	-5.135852	-0.753843	1.969635
N	2.475097	0.182455	-0.338832
C	6.250887	-2.479796	0.535892
C	6.916623	-1.341491	-0.236457
C	5.023879	-2.000532	1.314837
C	5.978690	-0.736823	-1.283630
C	4.222046	-1.091904	0.460221
C	4.634514	-0.547489	-0.685207
C	2.839797	-0.633551	0.730717
C	3.532199	0.274096	-1.241530
C	1.233234	0.835311	-0.466042
C	0.060180	0.105413	-0.351480
C	1.179793	2.205651	-0.688278
C	-1.179126	0.734385	-0.416319
C	-0.046642	2.832834	-0.815811
C	-1.215833	2.101966	-0.675381
C	-2.383623	-0.085512	-0.223883
C	-3.223724	0.024998	0.802762
C	-4.410482	-0.849903	1.010885
C	-5.659121	-2.651264	0.120609
C	-5.594564	-3.542042	-1.091727
H	5.322612	-1.470669	2.225395
H	4.414867	-2.846484	1.644156
H	5.898144	-1.392276	-2.157478
H	6.367487	0.215419	-1.653680
H	5.947382	-3.262397	-0.165519
H	6.963821	-2.935177	1.224047
H	7.223356	-0.559896	0.464585
H	7.823976	-1.699256	-0.724321
H	0.093846	-0.965604	-0.200779
H	2.085095	2.792551	-0.758917
H	-0.088629	3.895457	-1.010350
H	-2.554729	-0.874870	-0.946322
H	-5.566863	-3.231346	1.040281
H	-6.599836	-2.099460	0.155079
H	-5.695211	-2.973865	-2.016256
H	-4.664863	-4.109481	-1.127050
H	-6.417810	-4.254660	-1.048035

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	1.726150
Cl2	C23	1.720139
O3	C14	1.204982
O4	C15	1.205141
O5	C24	1.315560
O5	C25	1.442069
O6	C24	1.206064
N7	C14	1.393846
N7	C16	1.408768
N7	C15	1.393100
C8	H32	1.090506
C8	C10	1.530359
C8	H31	1.093872
C8	C9	1.528223
C9	H34	1.090549
C9	H33	1.093817
C9	C11	1.530331
C10	H27	1.095040
C10	H28	1.093152
C10	C12	1.482872
C11	C13	1.483498
C11	H30	1.093099
C11	H29	1.095316
C12	C13	1.333613
C12	C14	1.481171
C13	C15	1.483103
C16	C18	1.389272
C16	C17	1.386337
C17	C19	1.391290
C17	H35	1.082091
C18	H36	1.081209
C18	C20	1.383389
C19	C21	1.392386
C19	C22	1.469720
C20	H37	1.081099
C20	C21	1.385964
C22	C23	1.331158
C22	H38	1.083643
C23	C24	1.489014
C25	H39	1.091239
C25	H40	1.091156
C25	C26	1.505793
C26	H42	1.089761
C26	H41	1.089821
C26	H43	1.089710

Solvation input


CPCM Dielectric	-0.04334816Eh
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	-2010.47488399	Eh
Nuclear Repulsion	2530.27794783	Eh
Electronic Energy	-4540.75283183	Eh
One Electron Energy	-7787.27158896	Eh
Two Electron Energy	3246.51875713	Eh
Potential Energy	-4015.07725416	Eh
Kinetic Energy	2004.60237017	Eh
Virial Ratio	2.00292952
Dispersion correction	-0.020712563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.71540	-24.22166	2.49374
y	-29.74224	27.71820	-2.02404
z	-6.86037	5.42006	-1.44031
μ [Debye]			8.94696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47488399	Eh
Final Single Point Energy	-2010.49559656
CPCM Dielectric	-0.04334816	Eh
Nuclear Repulsion	2530.27794783	Eh
Dispersion correction	-0.020712563	Eh

Report data

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