fenquinotrione_CONF1_gas

Title:	fenquinotrione_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376936
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H17ClN2O5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
fenquinotrione_CONF1_gas
Cl	-2.207761	-4.261683	-0.491473
O	-4.541319	2.245024	1.525107
O	-1.153853	1.241353	-1.557758
O	-3.113101	0.257453	1.900146
O	0.184446	1.432023	1.180558
O	6.171208	1.728015	0.483947
N	1.091024	-0.485736	0.342987
N	-1.486205	-1.518748	0.231141
C	-2.783326	1.689976	0.070308
C	-3.774839	3.684623	-1.728519
C	-4.225016	3.729509	-0.277261
C	-2.305869	3.303567	-1.822849
C	-3.835055	2.495619	0.466004
C	-2.008991	1.991724	-1.134148
C	-2.456679	0.550624	0.903301
C	-1.277161	-0.309153	0.562687
C	0.043159	0.318700	0.730822
C	0.904219	-1.793076	-0.075751
C	-0.407414	-2.299203	-0.091574
C	2.395796	0.088357	0.362830
C	1.972449	-2.602162	-0.462604
C	-0.611856	-3.631434	-0.476733
C	2.808469	0.876058	-0.693709
C	3.243568	-0.130633	1.439804
C	1.730483	-3.907138	-0.839145
C	0.444627	-4.436620	-0.844991
C	4.073518	1.445852	-0.690399
C	4.505003	0.426948	1.450138
C	4.929876	1.223209	0.384703
C	6.639298	2.574504	-0.534796
H	-4.379894	2.958579	-2.276868
H	-3.947387	4.652736	-2.199549
H	-5.303716	3.870560	-0.191065
H	-3.762286	4.579832	0.237622
H	-1.689756	4.068763	-1.335808
H	-1.969738	3.238435	-2.857488
H	2.980393	-2.214169	-0.466468
H	2.134022	1.054648	-1.521331
H	2.912033	-0.738280	2.271748
H	2.560953	-4.533187	-1.135949
H	0.269411	-5.461448	-1.138225
H	4.367446	2.061680	-1.528710
H	5.172390	0.264031	2.285834
H	6.019048	3.469172	-0.645441
H	6.696780	2.065526	-1.501966
H	7.641610	2.881673	-0.245828
H	-4.163184	1.407506	1.939756

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	C22	1.715909
O2	C13	1.297423
O2	H47	1.008145
O3	C14	1.213986
O4	C15	1.229040
O5	C17	1.209013
O6	C30	1.404809
O6	C29	1.343720
N7	C20	1.425625
N7	C18	1.385415
N7	C17	1.376791
N8	C16	1.271512
N8	C19	1.370053
C9	C14	1.463339
C9	C15	1.448689
C9	C13	1.382668
C10	C12	1.520518
C10	H32	1.090360
C10	H31	1.092666
C10	C11	1.520139
C11	H34	1.096482
C11	C13	1.492313
C11	H33	1.091292
C12	C14	1.511085
C12	H35	1.096508
C12	H36	1.089818
C15	C16	1.498832
C16	C17	1.471636
C18	C21	1.394773
C18	C19	1.405986
C19	C22	1.401779
C20	C24	1.388001
C20	C23	1.380959
C21	C25	1.379599
C21	H37	1.080048
C22	C26	1.378439
C23	C27	1.387453
C23	H38	1.082465
C24	H39	1.082257
C24	C28	1.379211
C25	H40	1.081532
C25	C26	1.390615
C26	H41	1.080259
C27	H42	1.080927
C27	C29	1.392395
C28	H43	1.081820
C28	C29	1.396317
C30	H44	1.094250
C30	H46	1.087421
C30	H45	1.094432

Total SCF energy

	Value	Units
Total Energy	-1794.54085667	Eh
Nuclear Repulsion	3024.90865110	Eh
Electronic Energy	-4819.44950776	Eh
One Electron Energy	-8469.98921272	Eh
Two Electron Energy	3650.53970496	Eh
Potential Energy	-3583.05570319	Eh
Kinetic Energy	1788.51484653	Eh
Virial Ratio	2.00336928
Dispersion correction	-0.025016219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.06047	-15.94109	1.11939
y	27.33193	-25.95406	1.37787
z	-8.85614	7.58830	-1.26784
μ [Debye]			5.54495

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54085667	Eh
Final Single Point Energy	-1794.56587288
Nuclear Repulsion	3024.9086511	Eh
Dispersion correction	-0.025016219	Eh

Report data

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