fenquinotrione_CONF7_gas

Title:	fenquinotrione_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376930
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_CONF7_gas
Cl	-2.219187	-4.314579	0.308278
O	-4.506949	2.247501	-1.602598
O	-1.209280	1.170648	1.551328
O	-3.079001	0.261108	-1.977087
O	0.205216	1.426471	-1.133232
O	6.038002	1.933239	0.257678
N	1.081615	-0.491987	-0.267109
N	-1.488680	-1.547840	-0.309845
C	-2.787754	1.660006	-0.114828
C	-3.815747	3.631487	1.689962
C	-4.223130	3.705074	0.227305
C	-2.353158	3.236134	1.820022
C	-3.824143	2.478925	-0.524072
C	-2.046454	1.934954	1.116417
C	-2.444238	0.534947	-0.960971
C	-1.273409	-0.330356	-0.606440
C	0.049276	0.307586	-0.702889
C	0.885526	-1.808695	0.115596
C	-0.419866	-2.327435	0.047087
C	2.369374	0.111380	-0.165641
C	1.937965	-2.615037	0.548630
C	-0.631444	-3.669316	0.393038
C	2.674606	0.868902	0.958047
C	3.300986	-0.038485	-1.173309
C	1.689010	-3.929994	0.883717
C	0.410976	-4.472299	0.803790
C	3.912275	1.464852	1.072093
C	4.552155	0.553571	-1.065521
C	4.862597	1.312867	0.059793
C	7.036066	1.816930	-0.724428
H	-3.993716	4.593065	2.172165
H	-4.442620	2.901758	2.207962
H	-3.734827	4.557646	-0.259963
H	-5.297252	3.860564	0.111598
H	-2.047933	3.149353	2.862626
H	-1.717207	4.005034	1.365351
H	2.939272	-2.216708	0.620113
H	1.930620	0.996286	1.734320
H	3.055719	-0.619766	-2.053032
H	2.507559	-4.553849	1.216055
H	0.230028	-5.504575	1.065805
H	4.157867	2.060909	1.941171
H	5.260982	0.419433	-1.870867
H	6.719459	2.230752	-1.686977
H	7.349400	0.778612	-0.874782
H	7.890282	2.387045	-0.366632
H	-4.124441	1.412157	-2.019193

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	1.715948
O2	C13	1.297305
O2	H47	1.008793
O3	C14	1.214155
O4	C15	1.228985
O5	C17	1.208890
O6	C29	1.343725
O6	C30	1.405059
N7	C20	1.425718
N7	C18	1.385148
N7	C17	1.376570
N8	C19	1.370231
N8	C16	1.271447
C9	C14	1.463245
C9	C15	1.449041
C9	C13	1.382827
C10	C12	1.520653
C10	H31	1.090332
C10	H32	1.092611
C10	C11	1.520112
C11	H33	1.096699
C11	C13	1.492380
C11	H34	1.091468
C12	C14	1.510694
C12	H36	1.096525
C12	H35	1.089824
C15	C16	1.498427
C16	C17	1.471655
C18	C21	1.394752
C18	C19	1.406354
C19	C22	1.401817
C20	C24	1.380491
C20	C23	1.389130
C21	C25	1.379628
C21	H37	1.079996
C22	C26	1.378455
C23	C27	1.378400
C23	H38	1.082747
C24	H39	1.082569
C24	C28	1.388370
C25	H40	1.081511
C25	C26	1.390631
C26	H41	1.080272
C27	C29	1.396769
C27	H42	1.082079
C28	H43	1.081208
C28	C29	1.392565
C30	H46	1.087536
C30	H45	1.094938
C30	H44	1.094527

Total SCF energy

	Value	Units
Total Energy	-1794.54076408	Eh
Nuclear Repulsion	3027.21354298	Eh
Electronic Energy	-4821.75430705	Eh
One Electron Energy	-8474.63310201	Eh
Two Electron Energy	3652.87879495	Eh
Potential Energy	-3583.05076316	Eh
Kinetic Energy	1788.50999908	Eh
Virial Ratio	2.00337195
Dispersion correction	-0.025132004	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.24270	-16.95126	1.29144
y	24.90875	-23.88501	1.02373
z	5.08212	-4.48520	0.59693
μ [Debye]			4.45516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54076408	Eh
Final Single Point Energy	-1794.56589608
Nuclear Repulsion	3027.21354298	Eh
Dispersion correction	-0.025132004	Eh

Report data

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