fenquinotrione_CONF5_gas

Title:	fenquinotrione_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376931
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_CONF5_gas
Cl	-2.167476	-4.380587	0.522671
O	-4.594810	2.157850	-1.460145
O	-1.160535	1.184569	1.577170
O	-3.264518	0.086341	-1.750678
O	0.099227	1.346409	-1.197504
O	6.062502	1.816147	-0.471896
N	1.044727	-0.534832	-0.324320
N	-1.509666	-1.617150	-0.186077
C	-2.793797	1.629585	-0.047648
C	-2.911116	4.283219	0.963135
C	-4.119999	3.757289	0.205781
C	-2.360959	3.210859	1.888404
C	-3.821302	2.456529	-0.461758
C	-2.015641	1.935026	1.152312
C	-2.532305	0.436047	-0.828090
C	-1.329200	-0.403716	-0.522669
C	-0.021364	0.242927	-0.719707
C	0.887912	-1.842967	0.101320
C	-0.412871	-2.376869	0.123139
C	2.334915	0.071037	-0.346127
C	1.974491	-2.627346	0.488504
C	-0.586616	-3.714322	0.506508
C	2.723058	0.877399	0.705660
C	3.190922	-0.132207	-1.419619
C	1.762052	-3.937187	0.865819
C	0.488419	-4.495990	0.871336
C	3.971689	1.482257	0.700789
C	4.436676	0.459739	-1.430977
C	4.836199	1.276164	-0.371017
C	6.492665	2.706303	0.526290
H	-2.139703	4.587350	0.251763
H	-3.185174	5.173226	1.530331
H	-4.467416	4.465385	-0.548787
H	-4.962460	3.601483	0.889843
H	-3.105980	2.957898	2.652062
H	-1.472652	3.549742	2.421697
H	2.973413	-2.216586	0.491145
H	2.041421	1.043444	1.530011
H	2.878231	-0.754322	-2.248120
H	2.606470	-4.544338	1.162706
H	0.336870	-5.524966	1.163230
H	4.246587	2.111990	1.535227
H	5.110246	0.309513	-2.264084
H	5.835316	3.576872	0.613456
H	7.482120	3.047596	0.231363
H	6.569088	2.224772	1.506172
H	-4.293169	1.260787	-1.806237

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	1.715602
O2	C13	1.297806
O2	H47	1.007715
O3	C14	1.214453
O4	C15	1.228657
O5	C17	1.208513
O6	C30	1.404918
O6	C29	1.343718
N7	C20	1.425531
N7	C18	1.384550
N7	C17	1.377603
N8	C19	1.369579
N8	C16	1.272118
C9	C14	1.462438
C9	C15	1.449828
C9	C13	1.382422
C10	C12	1.519458
C10	H32	1.090381
C10	C11	1.520390
C10	H31	1.092531
C11	H34	1.096338
C11	C13	1.492248
C11	H33	1.091545
C12	C14	1.512887
C12	H36	1.090107
C12	H35	1.096458
C15	C16	1.498648
C16	C17	1.472211
C18	C21	1.394925
C18	C19	1.406259
C19	C22	1.402120
C20	C24	1.387963
C20	C23	1.380989
C21	C25	1.379558
C21	H37	1.080081
C22	C26	1.378334
C23	C27	1.387428
C23	H38	1.082476
C24	H39	1.082228
C24	C28	1.379287
C25	H40	1.081580
C25	C26	1.390839
C26	H41	1.080260
C27	H42	1.080934
C27	C29	1.392343
C28	H43	1.081819
C28	C29	1.396311
C30	H44	1.094347
C30	H45	1.087421
C30	H46	1.094478

Total SCF energy

	Value	Units
Total Energy	-1794.54054483	Eh
Nuclear Repulsion	3030.33683641	Eh
Electronic Energy	-4824.87738124	Eh
One Electron Energy	-8480.85588088	Eh
Two Electron Energy	3655.97849964	Eh
Potential Energy	-3583.05297182	Eh
Kinetic Energy	1788.51242700	Eh
Virial Ratio	2.00337046
Dispersion correction	-0.025131907	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.95665	-16.77972	1.17693
y	28.99815	-27.53566	1.46249
z	7.68566	-6.48131	1.20435
μ [Debye]			5.66911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54054483	Eh
Final Single Point Energy	-1794.56567673
Nuclear Repulsion	3030.33683641	Eh
Dispersion correction	-0.025131907	Eh

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