fenquinotrione_CONF8_gas

Title:	fenquinotrione_CONF8_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376929
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_CONF8_gas
Cl	-2.195357	-4.387655	-0.280017
O	-4.516149	2.259884	1.481032
O	-1.210638	1.081806	-1.624833
O	-3.174776	0.212233	1.855313
O	0.149654	1.399839	1.100810
O	5.953229	2.028605	-0.204481
N	1.055487	-0.519543	0.269599
N	-1.504769	-1.599405	0.289117
C	-2.780583	1.633003	0.029440
C	-2.928394	4.220980	-1.135867
C	-4.109947	3.747168	-0.304385
C	-2.413103	3.092630	-2.013339
C	-3.787017	2.490746	0.432957
C	-2.046783	1.861250	-1.214746
C	-2.488446	0.492639	0.875402
C	-1.306496	-0.374026	0.566009
C	0.008953	0.275896	0.678857
C	0.879061	-1.844446	-0.090749
C	-0.422252	-2.375258	-0.032747
C	2.335246	0.101184	0.175465
C	1.947180	-2.647711	-0.489557
C	-0.613783	-3.726428	-0.354098
C	2.655369	0.816918	-0.970847
C	3.237338	0.022578	1.216875
C	1.717500	-3.971761	-0.801643
C	0.443908	-4.526151	-0.730828
C	3.877485	1.446228	-1.071440
C	4.472135	0.650118	1.123946
C	4.795393	1.372129	-0.021647
C	6.909498	2.011102	0.824345
H	-3.221790	5.075157	-1.746995
H	-2.130975	4.566426	-0.473497
H	-4.975785	3.550065	-0.947394
H	-4.430092	4.502680	0.415367
H	-1.541933	3.394674	-2.595054
H	-3.184150	2.798608	-2.735402
H	2.945317	-2.239629	-0.551325
H	1.933161	0.888163	-1.774154
H	2.979282	-0.525849	2.113431
H	2.547785	-4.593729	-1.107511
H	0.278334	-5.565605	-0.973967
H	4.134153	2.011618	-1.957347
H	5.156599	0.575485	1.957323
H	7.263361	0.998817	1.043682
H	6.529808	2.458005	1.748256
H	7.751897	2.602888	0.474125
H	-4.196598	1.387405	1.873352

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	1.715834
O2	C13	1.297456
O2	H47	1.008587
O3	C14	1.214431
O4	C15	1.228781
O5	C17	1.208755
O6	C29	1.343493
O6	C30	1.404721
N7	C20	1.425464
N7	C18	1.384321
N7	C17	1.376753
N8	C16	1.271824
N8	C19	1.370178
C9	C14	1.462381
C9	C15	1.449630
C9	C13	1.382555
C10	C12	1.519426
C10	H31	1.090494
C10	C11	1.520502
C10	H32	1.092677
C11	H33	1.096351
C11	C13	1.492164
C11	H34	1.091483
C12	C14	1.512692
C12	H35	1.090211
C12	H36	1.096511
C15	C16	1.497945
C16	C17	1.471577
C18	C21	1.394690
C18	C19	1.406606
C19	C22	1.402002
C20	C24	1.380030
C20	C23	1.388807
C21	C25	1.379587
C21	H37	1.080104
C22	C26	1.378475
C23	C27	1.378302
C23	H38	1.082572
C24	H39	1.082210
C24	C28	1.388224
C25	H40	1.081560
C25	C26	1.390827
C26	H41	1.080276
C27	C29	1.396464
C27	H42	1.081839
C28	H43	1.081008
C28	C29	1.392185
C30	H46	1.087429
C30	H44	1.094554
C30	H45	1.094303

Total SCF energy

	Value	Units
Total Energy	-1794.54052685	Eh
Nuclear Repulsion	3031.71342880	Eh
Electronic Energy	-4826.25395565	Eh
One Electron Energy	-8483.64989399	Eh
Two Electron Energy	3657.39593834	Eh
Potential Energy	-3583.05916978	Eh
Kinetic Energy	1788.51864293	Eh
Virial Ratio	2.00336697
Dispersion correction	-0.025201622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.16172	-17.81877	1.34294
y	26.31186	-25.22543	1.08643
z	-4.30920	3.76248	-0.54672
μ [Debye]			4.60531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54052685	Eh
Final Single Point Energy	-1794.56572847
Nuclear Repulsion	3031.7134288	Eh
Dispersion correction	-0.025201622	Eh

Report data

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