cinidon-ethyl_CONF4_water

Title:	cinidon-ethyl_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364315
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_CONF4_water
Cl	-2.665173	3.493077	-0.542951
Cl	-2.019729	-1.605251	-0.891268
O	3.593574	1.885406	1.391438
O	1.821682	-1.319963	-1.305428
O	-4.578991	-2.206985	0.068938
O	-5.015772	-0.342331	1.228472
N	2.363117	0.476611	0.039596
C	6.728288	-1.226428	0.304073
C	5.969298	-2.540105	0.125832
C	5.899630	-0.188584	1.063133
C	4.691754	-2.356236	-0.694910
C	4.518182	-0.178414	0.524475
C	3.992889	-1.125380	-0.253594
C	3.497444	0.875690	0.740735
C	2.606314	-0.735553	-0.601791
C	1.166534	1.211682	-0.070700
C	-0.034116	0.610030	0.269004
C	1.188302	2.519050	-0.538305
C	-1.239958	1.291040	0.120147
C	0.003850	3.224432	-0.655874
C	-1.194482	2.609696	-0.334948
C	-2.517569	0.668964	0.463495
C	-2.939605	-0.546444	0.110786
C	-4.290337	-1.013392	0.533061
C	-5.884351	-2.757344	0.339725
C	-6.918085	-2.235266	-0.629833
H	6.346857	0.804348	0.983846
H	5.869821	-0.423042	2.131481
H	4.034372	-3.222472	-0.594014
H	4.922919	-2.275285	-1.761495
H	7.664788	-1.404070	0.833775
H	6.992677	-0.824706	-0.677929
H	6.608423	-3.279456	-0.357856
H	5.710626	-2.943489	1.108537
H	-0.033771	-0.389653	0.679345
H	2.119281	2.989098	-0.824132
H	0.015980	4.243526	-1.016434
H	-3.209051	1.263124	1.050302
H	-5.752117	-3.831015	0.223420
H	-6.165709	-2.562027	1.374794
H	-7.866313	-2.736698	-0.435378
H	-7.082682	-1.163702	-0.522977
H	-6.636576	-2.444303	-1.661720

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	1.728166
Cl2	C23	1.723762
O3	C14	1.205065
O4	C15	1.205109
O5	C24	1.312782
O5	C25	1.442285
O6	C24	1.208377
N7	C16	1.408654
N7	C14	1.391962
N7	C15	1.392790
C8	H32	1.093440
C8	H31	1.090492
C8	C9	1.527607
C8	C10	1.529695
C9	H34	1.093316
C9	C11	1.529557
C9	H33	1.090447
C10	H27	1.091885
C10	H28	1.094178
C10	C12	1.482786
C11	C13	1.482626
C11	H30	1.094346
C11	H29	1.092106
C12	C14	1.483176
C12	C13	1.333442
C13	C15	1.481822
C16	C18	1.388647
C16	C17	1.385260
C17	H35	1.080623
C17	C19	1.392835
C18	H36	1.081371
C18	C20	1.383587
C19	C21	1.395720
C19	C22	1.461902
C20	C21	1.384519
C20	H37	1.081066
C22	C23	1.334067
C22	H38	1.084212
C23	C24	1.490246
C25	H39	1.088018
C25	H40	1.090266
C25	C26	1.510369
C26	H43	1.089832
C26	H42	1.089385
C26	H41	1.090130

Solvation input


CPCM Dielectric	-0.03934308Eh
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	-2010.47606372	Eh
Nuclear Repulsion	2538.85899293	Eh
Electronic Energy	-4549.33505665	Eh
One Electron Energy	-7804.69841737	Eh
Two Electron Energy	3255.36336072	Eh
Potential Energy	-4015.08985730	Eh
Kinetic Energy	2004.61379359	Eh
Virial Ratio	2.00292439
Dispersion correction	-0.021185078	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.04720	-17.07490	1.97230
y	-19.66186	18.29043	-1.37143
z	3.04937	-3.22748	-0.17811
μ [Debye]			6.12278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.47606372	Eh
Final Single Point Energy	-2010.49724879
CPCM Dielectric	-0.03934308	Eh
Nuclear Repulsion	2538.85899293	Eh
Dispersion correction	-0.021185078	Eh

Report data

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