cinidon-ethyl_CONF14_water

Title:	cinidon-ethyl_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364326
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_CONF14_water
Cl	-2.749235	3.429975	-0.481625
Cl	-1.921010	-1.018669	2.024651
O	3.383424	1.619259	1.451012
O	1.973506	-1.093880	-1.915426
O	-5.063109	-0.660019	-0.196366
O	-4.500390	-2.140730	1.388300
N	2.339025	0.464561	-0.252733
C	6.400929	-1.696302	0.702044
C	6.274827	-2.049544	-0.779517
C	5.759545	-0.345855	1.025610
C	4.814303	-2.169173	-1.218492
C	4.451733	-0.243430	0.334537
C	4.032985	-1.048027	-0.642771
C	3.385060	0.744615	0.622171
C	2.673313	-0.623124	-1.054673
C	1.120669	1.171054	-0.303453
C	-0.076219	0.488397	-0.154503
C	1.124321	2.545657	-0.500795
C	-1.293914	1.162430	-0.216114
C	-0.074376	3.235146	-0.543082
C	-1.266500	2.544359	-0.413757
C	-2.571729	0.452697	-0.139048
C	-2.929806	-0.492348	0.731380
C	-4.243572	-1.195983	0.684412
C	-6.362010	-1.256008	-0.390549
C	-6.303227	-2.438985	-1.326250
H	6.403041	0.478453	0.701580
H	5.631299	-0.221890	2.103421
H	4.383213	-3.117059	-0.880782
H	4.732256	-2.171016	-2.307833
H	5.920951	-2.474186	1.302218
H	7.451582	-1.678797	0.993717
H	6.767124	-1.278153	-1.378361
H	6.794405	-2.985840	-0.985867
H	-0.066471	-0.582362	-0.008124
H	2.052972	3.083357	-0.635297
H	-0.076483	4.306084	-0.690303
H	-3.311158	0.729590	-0.881007
H	-6.796539	-1.523197	0.572978
H	-6.961715	-0.454999	-0.817780
H	-7.317948	-2.798099	-1.499990
H	-5.878923	-2.161641	-2.291006
H	-5.724952	-3.265557	-0.914796

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	1.728417
Cl2	C23	1.722566
O3	C14	1.204982
O4	C15	1.205088
O5	C24	1.317068
O5	C25	1.442239
O6	C24	1.205803
N7	C16	1.409289
N7	C14	1.392148
N7	C15	1.392090
C8	H32	1.090528
C8	C9	1.528301
C8	H31	1.093477
C8	C10	1.529632
C9	C11	1.529752
C9	H33	1.093625
C9	H34	1.090501
C10	H27	1.094790
C10	H28	1.092470
C10	C12	1.482715
C11	C13	1.482862
C11	H29	1.094703
C11	H30	1.092428
C12	C13	1.333363
C12	C14	1.482146
C13	C15	1.482873
C16	C18	1.388701
C16	C17	1.385910
C17	H35	1.080762
C17	C19	1.393161
C18	H36	1.081483
C18	C20	1.383495
C19	C21	1.396260
C19	C22	1.463718
C20	C21	1.383861
C20	H37	1.081012
C22	C23	1.333782
C22	H38	1.083480
C23	C24	1.491070
C25	C26	1.509446
C25	H39	1.090225
C25	H40	1.088020
C26	H42	1.089820
C26	H43	1.089457
C26	H41	1.090324

Solvation input


CPCM Dielectric	-0.03990273Eh
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	-2010.47587120	Eh
Nuclear Repulsion	2532.94807802	Eh
Electronic Energy	-4543.42394922	Eh
One Electron Energy	-7792.47214340	Eh
Two Electron Energy	3249.04819418	Eh
Potential Energy	-4015.07288505	Eh
Kinetic Energy	2004.59701385	Eh
Virial Ratio	2.00293269
Dispersion correction	-0.020917112	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.58724	-18.08720	1.50004
y	-19.22370	19.25181	0.02811
z	-9.61684	8.11355	-1.50329
μ [Debye]			5.39843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.4758712	Eh
Final Single Point Energy	-2010.49678831
CPCM Dielectric	-0.03990273	Eh
Nuclear Repulsion	2532.94807802	Eh
Dispersion correction	-0.020917112	Eh

Report data

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