fenquinotrione_CONF4_gas

Title:	fenquinotrione_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376932
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_CONF4_gas
Cl	-2.224006	-4.326014	0.337705
O	-4.491186	2.261907	-1.577423
O	-1.169938	1.178554	1.548533
O	-3.108223	0.242827	-1.936219
O	0.200567	1.400487	-1.155035
O	6.004228	1.978124	0.227709
N	1.077953	-0.510596	-0.274639
N	-1.494987	-1.560416	-0.288887
C	-2.761004	1.669863	-0.104981
C	-3.718346	3.700036	1.674806
C	-4.148903	3.750477	0.217752
C	-2.263023	3.274641	1.790585
C	-3.787823	2.500896	-0.513971
C	-1.996586	1.952532	1.110199
C	-2.449207	0.525657	-0.937896
C	-1.279432	-0.345039	-0.594493
C	0.044490	0.286848	-0.711519
C	0.883044	-1.825761	0.112370
C	-0.424181	-2.341959	0.057609
C	2.363251	0.098292	-0.175202
C	1.938529	-2.633592	0.534785
C	-0.634549	-3.683315	0.406520
C	2.672528	0.838731	0.958555
C	3.283231	-0.019572	-1.197300
C	1.690734	-3.947939	0.873109
C	0.410829	-4.487843	0.806795
C	3.902169	1.451956	1.066926
C	4.525699	0.591550	-1.096161
C	4.838889	1.336778	0.037529
C	6.982190	1.914039	-0.779030
H	-3.866500	4.675966	2.137904
H	-4.352433	2.996588	2.219707
H	-3.651609	4.582182	-0.295620
H	-5.221353	3.926005	0.116772
H	-1.943370	3.202825	2.830008
H	-1.617011	4.018850	1.309793
H	2.941231	-2.236542	0.594085
H	1.936479	0.941439	1.745874
H	3.034282	-0.587256	-2.084575
H	2.511590	-4.573510	1.196484
H	0.230815	-5.519830	1.070708
H	4.150548	2.035863	1.943262
H	5.224801	0.484927	-1.913848
H	7.827794	2.500083	-0.426712
H	6.631201	2.341328	-1.723344
H	7.321531	0.889508	-0.961867
H	-4.130228	1.411238	-1.983044

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	1.715859
O2	C13	1.297214
O2	H47	1.009186
O3	C14	1.214300
O4	C15	1.229205
O5	C17	1.208825
O6	C29	1.343692
O6	C30	1.405005
N7	C20	1.425701
N7	C18	1.384711
N7	C17	1.376527
N8	C19	1.370217
N8	C16	1.271613
C9	C14	1.463181
C9	C15	1.449197
C9	C13	1.382840
C10	C12	1.520635
C10	H31	1.090343
C10	H32	1.092622
C10	C11	1.520174
C11	H33	1.096625
C11	C13	1.492397
C11	H34	1.091401
C12	C14	1.510591
C12	H36	1.096512
C12	H35	1.089833
C15	C16	1.498136
C16	C17	1.471647
C18	C21	1.394659
C18	C19	1.406519
C19	C22	1.401866
C20	C24	1.380195
C20	C23	1.388995
C21	C25	1.379628
C21	H37	1.080082
C22	C26	1.378514
C23	C27	1.378335
C23	H38	1.082676
C24	H39	1.082357
C24	C28	1.388318
C25	H40	1.081534
C25	C26	1.390702
C26	H41	1.080302
C27	C29	1.396556
C27	H42	1.081945
C28	H43	1.081075
C28	C29	1.392374
C30	H44	1.087484
C30	H46	1.094644
C30	H45	1.094303

Total SCF energy

	Value	Units
Total Energy	-1794.54066427	Eh
Nuclear Repulsion	3029.05803913	Eh
Electronic Energy	-4823.59870340	Eh
One Electron Energy	-8478.32425379	Eh
Two Electron Energy	3654.72555039	Eh
Potential Energy	-3583.05514789	Eh
Kinetic Energy	1788.51448362	Eh
Virial Ratio	2.00336938
Dispersion correction	-0.025173416	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.49020	-17.16475	1.32544
y	25.43625	-24.36177	1.07448
z	4.70815	-4.14952	0.55863
μ [Debye]			4.56349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1794.54066427	Eh
Final Single Point Energy	-1794.56583769
Nuclear Repulsion	3029.05803913	Eh
Dispersion correction	-0.025173416	Eh

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