cinidon-ethyl_CONF6_gas

Title:	cinidon-ethyl_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364351
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_CONF6_gas
Cl	-2.591359	3.752429	0.639006
Cl	-2.111340	-1.493211	1.136513
O	3.544163	1.877385	-1.309981
O	1.799176	-1.227678	1.534365
O	-4.715442	-1.968768	0.213717
O	-5.082487	-0.070314	-0.913162
N	2.329297	0.544267	0.140896
C	6.268681	-1.746007	-1.006307
C	6.076094	-2.288311	0.410576
C	5.735964	-0.318525	-1.146311
C	4.597374	-2.360682	0.797437
C	4.414130	-0.218034	-0.478596
C	3.910050	-1.119057	0.362788
C	3.432773	0.886864	-0.644585
C	2.556353	-0.674362	0.789327
C	1.153478	1.310687	0.258353
C	-0.076495	0.717833	0.028351
C	1.224607	2.655287	0.596342
C	-1.261028	1.442433	0.145574
C	0.063255	3.398678	0.693974
C	-1.163549	2.797051	0.474101
C	-2.561544	0.842737	-0.140497
C	-3.008281	-0.370239	0.193737
C	-4.380267	-0.774505	-0.237666
C	-6.009150	-2.473393	-0.133374
C	-6.035369	-3.069767	-1.524130
H	5.653359	-0.028848	-2.196189
H	6.427124	0.400565	-0.694889
H	4.476788	-2.504455	1.873479
H	4.114124	-3.224156	0.328695
H	7.324275	-1.775199	-1.279952
H	5.746550	-2.394980	-1.715400
H	6.529788	-3.276340	0.499768
H	6.601256	-1.640921	1.118753
H	-0.119335	-0.318076	-0.271973
H	2.178917	3.127423	0.780784
H	0.109625	4.447194	0.951514
H	-3.268403	1.456280	-0.687286
H	-6.211746	-3.236068	0.617182
H	-6.759063	-1.687085	-0.031054
H	-5.884910	-2.312816	-2.291634
H	-5.275007	-3.842128	-1.637841
H	-7.007494	-3.531623	-1.699788

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	1.725857
Cl2	C23	1.718836
O3	C14	1.198454
O4	C15	1.197730
O5	C25	1.431363
O5	C24	1.319982
O6	C24	1.202203
N7	C16	1.408455
N7	C15	1.398955
N7	C14	1.397144
C8	C9	1.529294
C8	H31	1.090877
C8	H32	1.093892
C8	C10	1.530063
C9	H33	1.090869
C9	C11	1.530200
C9	H34	1.093812
C10	C12	1.484314
C10	H27	1.092236
C10	H28	1.094794
C11	C13	1.484239
C11	H29	1.092281
C11	H30	1.094914
C12	C13	1.331866
C12	C14	1.487082
C13	C15	1.487341
C16	C18	1.388253
C16	C17	1.384634
C17	C19	1.393522
C17	H35	1.079415
C18	H36	1.080573
C18	C20	1.382353
C19	C21	1.397291
C19	C22	1.460416
C20	H37	1.080677
C20	C21	1.383961
C22	C23	1.335139
C22	H38	1.084003
C23	C24	1.493950
C25	H40	1.091384
C25	H39	1.089060
C25	C26	1.513457
C26	H41	1.088428
C26	H43	1.090502
C26	H42	1.089781

Total SCF energy

	Value	Units
Total Energy	-2010.46060935	Eh
Nuclear Repulsion	2536.16361940	Eh
Electronic Energy	-4546.62422876	Eh
One Electron Energy	-7798.87555447	Eh
Two Electron Energy	3252.25132571	Eh
Potential Energy	-4015.12119672	Eh
Kinetic Energy	2004.66058737	Eh
Virial Ratio	2.00289327
Dispersion correction	-0.021004247	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.36878	-18.93991	1.42888
y	-23.10171	21.92448	-1.17724
z	-9.82774	9.75220	-0.07554
μ [Debye]			4.70973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2010.46060935	Eh
Final Single Point Energy	-2010.4816136
Nuclear Repulsion	2536.1636194	Eh
Dispersion correction	-0.021004247	Eh

Report data

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