cinidon-ethyl_CONF33_gas

Title:	cinidon-ethyl_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364353
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_CONF33_gas
Cl	-2.671598	2.883369	-0.552727
Cl	-3.306713	0.420307	1.613917
O	2.219141	-1.400729	1.312575
O	3.766697	1.640509	-1.710522
O	-5.267078	-1.339481	0.630981
O	-4.335995	-1.900269	-1.323373
N	2.622599	0.300114	-0.207591
C	6.529879	-2.296801	0.183750
C	7.154767	-0.941396	-0.148707
C	5.210005	-2.149465	0.944631
C	6.247758	-0.102859	-1.051479
C	4.400105	-1.068388	0.329268
C	4.852171	-0.178675	-0.552247
C	2.958951	-0.802228	0.584792
C	3.737191	0.726074	-0.936761
C	1.350948	0.904489	-0.261404
C	0.220193	0.135015	-0.482890
C	1.225777	2.278028	-0.097451
C	-1.046808	0.710863	-0.526596
C	-0.019585	2.869997	-0.183416
C	-1.148281	2.094328	-0.397480
C	-2.204606	-0.163435	-0.753094
C	-3.219369	-0.355437	0.086553
C	-4.325034	-1.286253	-0.290457
C	-6.400995	-2.171968	0.370398
C	-7.363416	-2.003556	1.521087
H	5.391873	-1.911201	1.997576
H	4.650313	-3.087414	0.947942
H	6.284780	-0.465010	-2.083973
H	6.580634	0.936662	-1.091784
H	6.349748	-2.847172	-0.744250
H	7.227215	-2.898189	0.768644
H	7.344841	-0.392998	0.778535
H	8.124177	-1.083403	-0.628392
H	0.309023	-0.934881	-0.613752
H	2.095776	2.892290	0.084759
H	-0.118082	3.941434	-0.081425
H	-2.220620	-0.740419	-1.671321
H	-6.861868	-1.881662	-0.576351
H	-6.079031	-3.211203	0.271654
H	-8.240281	-2.629219	1.356308
H	-6.912112	-2.300454	2.467106
H	-7.700303	-0.971509	1.611303

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	1.722551
Cl2	C23	1.715298
O3	C14	1.197994
O4	C15	1.198235
O5	C24	1.318836
O5	C25	1.430631
O6	C24	1.201687
N7	C14	1.398628
N7	C16	1.408993
N7	C15	1.398373
C8	H32	1.090892
C8	C9	1.529096
C8	H31	1.093864
C8	C10	1.530593
C9	H34	1.090880
C9	H33	1.093913
C9	C11	1.529970
C10	H27	1.094778
C10	H28	1.092252
C10	C12	1.484364
C11	C13	1.484131
C11	H30	1.092261
C11	H29	1.094791
C12	C14	1.487635
C12	C13	1.331549
C13	C15	1.486473
C16	C18	1.388941
C16	C17	1.385552
C17	H35	1.081524
C17	C19	1.392409
C18	H36	1.080471
C18	C20	1.381573
C19	C21	1.393177
C19	C22	1.468399
C20	C21	1.386160
C20	H37	1.080778
C22	H38	1.084577
C22	C23	1.331021
C23	C24	1.493670
C25	H40	1.092438
C25	H39	1.092252
C25	C26	1.509537
C26	H42	1.089392
C26	H43	1.089382
C26	H41	1.089724

Total SCF energy

	Value	Units
Total Energy	-2010.45792578	Eh
Nuclear Repulsion	2518.17529083	Eh
Electronic Energy	-4528.63321661	Eh
One Electron Energy	-7762.96484205	Eh
Two Electron Energy	3234.33162545	Eh
Potential Energy	-4015.12471993	Eh
Kinetic Energy	2004.66679415	Eh
Virial Ratio	2.00288883
Dispersion correction	-0.020596768	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.16118	-21.85872	1.30246
y	-21.31040	20.65394	-0.65646
z	1.17397	-0.76563	0.40834
μ [Debye]			3.84988

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.45792578	Eh
Final Single Point Energy	-2010.47852255
Nuclear Repulsion	2518.17529083	Eh
Dispersion correction	-0.020596768	Eh

Report data

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