fenquinotrione_CONF9_gas

Title:	fenquinotrione_CONF9_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376928
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_CONF9_gas
Cl	-2.165581	-4.275831	-0.239979
O	-4.552885	2.281553	1.501779
O	-1.237597	1.177148	-1.620790
O	-3.087929	0.337211	1.930273
O	0.181677	1.534057	1.063396
O	6.106949	1.913373	-0.131131
N	1.095002	-0.414951	0.311103
N	-1.467313	-1.489215	0.323602
C	-2.821454	1.688791	0.031306
C	-3.879935	3.595125	-1.824518
C	-4.294365	3.696519	-0.365416
C	-2.410655	3.220175	-1.942925
C	-3.874172	2.498064	0.417971
C	-2.084732	1.941494	-1.207209
C	-2.456642	0.595645	0.907214
C	-1.269606	-0.260133	0.583049
C	0.045138	0.395508	0.680647
C	0.919054	-1.747873	-0.023674
C	-0.385010	-2.271547	0.017950
C	2.388181	0.181349	0.235834
C	1.991853	-2.565033	-0.379761
C	-0.578652	-3.625281	-0.290128
C	2.810140	0.739713	-0.963747
C	3.216631	0.208596	1.339712
C	1.760585	-3.891744	-0.679546
C	0.481613	-4.436008	-0.634819
C	4.062451	1.308974	-1.057617
C	4.477676	0.782666	1.256776
C	4.907919	1.335878	0.053656
C	6.989117	2.002838	0.958528
H	-4.493785	2.843825	-2.327115
H	-4.071929	4.542293	-2.329408
H	-5.371920	3.832469	-0.257898
H	-3.826352	4.570782	0.102685
H	-1.787917	4.009916	-1.506271
H	-2.102498	3.113289	-2.982746
H	2.994940	-2.166549	-0.419043
H	2.147392	0.730188	-1.819661
H	2.880956	-0.217151	2.276152
H	2.594124	-4.523528	-0.954869
H	0.314294	-5.476969	-0.870127
H	4.399366	1.747033	-1.987734
H	5.102004	0.793633	2.139219
H	6.570418	2.590496	1.781071
H	7.881891	2.504973	0.593882
H	7.275952	1.018584	1.341469
H	-4.151992	1.464079	1.939259

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	1.715830
O2	C13	1.296984
O2	H47	1.010133
O3	C14	1.213636
O4	C15	1.229618
O5	C17	1.208898
O6	C29	1.343622
O6	C30	1.404842
N7	C20	1.426026
N7	C18	1.385538
N7	C17	1.376816
N8	C16	1.271630
N8	C19	1.369980
C9	C14	1.463058
C9	C15	1.447505
C9	C13	1.382985
C10	C12	1.520984
C10	H32	1.090368
C10	H31	1.092642
C10	C11	1.520201
C11	H34	1.096581
C11	C13	1.492163
C11	H33	1.091406
C12	C14	1.510804
C12	H35	1.096431
C12	H36	1.089777
C15	C16	1.498831
C16	C17	1.472393
C18	C21	1.394792
C18	C19	1.405898
C19	C22	1.401786
C20	C24	1.380441
C20	C23	1.388818
C21	C25	1.379680
C21	H37	1.080054
C22	C26	1.378496
C23	H38	1.082550
C23	C27	1.378823
C24	H39	1.082062
C24	C28	1.388045
C25	H40	1.081546
C25	C26	1.390681
C26	H41	1.080262
C27	H42	1.081908
C27	C29	1.396591
C28	H43	1.081023
C28	C29	1.392354
C30	H45	1.087268
C30	H44	1.094179
C30	H46	1.094383

Total SCF energy

	Value	Units
Total Energy	-1794.54082906	Eh
Nuclear Repulsion	3022.76138697	Eh
Electronic Energy	-4817.30221603	Eh
One Electron Energy	-8465.74454272	Eh
Two Electron Energy	3648.44232669	Eh
Potential Energy	-3583.05321998	Eh
Kinetic Energy	1788.51239093	Eh
Virial Ratio	2.00337064
Dispersion correction	-0.024980654	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.75669	-16.47793	1.27876
y	25.06299	-24.01394	1.04905
z	-4.73649	4.23182	-0.50466
μ [Debye]			4.39550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54082906	Eh
Final Single Point Energy	-1794.56580971
Nuclear Repulsion	3022.76138697	Eh
Dispersion correction	-0.024980654	Eh

Report data

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