fenquinotrione_CONF20_gas

Title:	fenquinotrione_CONF20_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376934
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_CONF20_gas
Cl	-2.179479	-4.321566	-0.347191
O	-4.588012	2.089617	1.504542
O	-1.190833	1.163321	-1.584440
O	-3.085205	0.200686	1.929542
O	0.204953	1.431410	1.125544
O	6.016265	2.027215	-0.152539
N	1.093012	-0.481598	0.263357
N	-1.470082	-1.547816	0.269213
C	-2.819369	1.593288	0.056981
C	-3.134126	4.176235	-1.070521
C	-4.320876	3.605576	-0.307713
C	-2.504070	3.108001	-1.950774
C	-3.941877	2.391938	0.494604
C	-2.081287	1.880910	-1.174369
C	-2.444627	0.529887	0.862033
C	-1.266525	-0.326645	0.561297
C	0.053075	0.317645	0.685464
C	0.909609	-1.798579	-0.119160
C	-0.393800	-2.324596	-0.067932
C	2.378627	0.130181	0.183584
C	1.972638	-2.600801	-0.534064
C	-0.594445	-3.668873	-0.412363
C	2.706997	0.866220	-0.947235
C	3.278301	0.020609	1.224180
C	1.734607	-3.917584	-0.869359
C	0.458078	-4.466746	-0.806532
C	3.935750	1.484787	-1.033468
C	4.519500	0.637137	1.145454
C	4.851516	1.379691	0.015543
C	6.970959	1.979690	0.877204
H	-3.454099	5.023160	-1.678711
H	-2.392124	4.561206	-0.366031
H	-5.105479	3.302169	-1.011364
H	-4.773702	4.336232	0.363466
H	-1.634938	3.484939	-2.491054
H	-3.223899	2.781475	-2.711389
H	2.972911	-2.197126	-0.590542
H	1.986559	0.961889	-1.749466
H	3.013902	-0.543686	2.108863
H	2.560968	-4.538289	-1.188377
H	0.286643	-5.500481	-1.069065
H	4.198975	2.066255	-1.906891
H	5.202479	0.537809	1.977301
H	7.315869	0.959880	1.075129
H	6.593630	2.409982	1.809946
H	7.818766	2.571556	0.540618
H	-3.857078	0.862687	2.009777

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	1.715397
O2	C13	1.236472
O3	C14	1.214908
O4	C15	1.287746
O4	H47	1.020035
O5	C17	1.207149
O6	C29	1.343197
O6	C30	1.405016
N7	C20	1.425989
N7	C18	1.383617
N7	C17	1.377836
N8	C16	1.272009
N8	C19	1.369466
C9	C14	1.464143
C9	C15	1.385410
C9	C13	1.445469
C10	C12	1.520835
C10	H31	1.090669
C10	C11	1.521809
C10	H32	1.093195
C11	H33	1.096714
C11	C13	1.503419
C11	H34	1.090592
C12	C14	1.512383
C12	H35	1.090585
C12	H36	1.096954
C15	C16	1.487284
C16	C17	1.473727
C18	C21	1.394896
C18	C19	1.406483
C19	C22	1.402131
C20	C24	1.379949
C20	C23	1.388644
C21	C25	1.379492
C21	H37	1.080134
C22	C26	1.378323
C23	C27	1.378367
C23	H38	1.082478
C24	H39	1.082127
C24	C28	1.388121
C25	H40	1.081628
C25	C26	1.391062
C26	H41	1.080241
C27	C29	1.396459
C27	H42	1.081786
C28	H43	1.080877
C28	C29	1.392236
C30	H46	1.087369
C30	H44	1.094600
C30	H45	1.094320

Total SCF energy

	Value	Units
Total Energy	-1794.53845985	Eh
Nuclear Repulsion	3030.04976938	Eh
Electronic Energy	-4824.58822923	Eh
One Electron Energy	-8480.06441907	Eh
Two Electron Energy	3655.47618985	Eh
Potential Energy	-3583.04874007	Eh
Kinetic Energy	1788.51028022	Eh
Virial Ratio	2.00337050
Dispersion correction	-0.025126743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.75244	-17.13588	1.61656
y	25.31417	-24.73339	0.58078
z	-3.96570	3.43728	-0.52842
μ [Debye]			4.56804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.53845985	Eh
Final Single Point Energy	-1794.56358659
Nuclear Repulsion	3030.04976938	Eh
Dispersion correction	-0.025126743	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License