epyrifenacil_CONF31_gas

Title:	epyrifenacil_CONF31_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364287
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H16ClF4N3O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
epyrifenacil_CONF31_gas
Cl	4.980066	-2.264713	0.064959
F	0.196381	-3.808516	-0.097076
F	-5.461859	-1.102835	-1.977651
F	-5.603541	-1.516958	0.120799
F	-5.290759	0.505877	-0.571188
O	3.784328	0.267686	-0.516271
O	-0.863842	-0.903778	1.598631
O	-0.745899	-1.809072	-2.841468
O	2.116721	1.138684	1.550468
O	-0.090572	2.268256	0.556633
O	-0.897603	2.767204	2.585314
N	-0.797266	-1.316687	-0.625525
N	-2.822677	-0.789673	0.457157
N	2.575642	3.324466	1.042145
C	0.601671	-1.541821	-0.516174
C	-3.474804	-0.981409	-0.736732
C	-1.451853	-1.000409	0.552065
C	-1.396025	-1.512816	-1.873443
C	-2.832057	-1.321149	-1.863170
C	1.493613	-0.497586	-0.654697
C	1.069055	-2.810542	-0.232288
C	-3.483256	-0.430432	1.713408
C	2.846186	-0.706713	-0.447294
C	-4.973240	-0.774484	-0.788954
C	2.415349	-3.053047	-0.074459
C	3.301345	-1.992968	-0.171089
C	3.510325	1.578997	-0.282847
C	2.727673	2.049104	0.788668
C	4.118686	2.517157	-1.088999
C	3.955773	3.870341	-0.813525
C	1.152543	1.576058	2.474866
C	3.176390	4.221717	0.268448
C	-0.060670	2.270174	1.884954
C	-1.015032	3.149530	-0.090655
C	-2.353647	2.500880	-0.357738
H	-3.350267	-1.468276	-2.796118
H	1.114895	0.486047	-0.894114
H	-4.333606	0.216296	1.538818
H	-3.804514	-1.317839	2.256154
H	-2.779062	0.115672	2.330811
H	2.770344	-4.050202	0.143970
H	4.726756	2.182472	-1.919296
H	4.425682	4.624178	-1.428351
H	0.813075	0.677485	2.988484
H	1.577386	2.256912	3.216455
H	3.022755	5.260608	0.533564
H	-0.527729	3.421241	-1.026732
H	-1.137285	4.057092	0.501864
H	-2.993016	3.201791	-0.895117
H	-2.247850	1.613790	-0.981561
H	-2.859359	2.234850	0.568573

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	C26	1.716877
F2	C21	1.332589
F3	C24	1.326485
F4	C24	1.332741
F5	C24	1.336998
O6	C23	1.354371
O6	C27	1.359817
O7	C17	1.204323
O8	C18	1.203123
O9	C28	1.335090
O9	C31	1.405506
O10	C33	1.328659
O10	C34	1.431870
O11	C33	1.199166
N12	C17	1.383920
N12	C18	1.397955
N12	C15	1.421150
N13	C17	1.390171
N13	C16	1.373828
N13	C22	1.464099
N14	C28	1.309165
N14	C32	1.328369
C15	C20	1.380281
C15	C21	1.381554
C16	C24	1.513557
C16	C19	1.340675
C18	C19	1.448803
C19	H36	1.077302
C20	C23	1.384270
C20	H37	1.080871
C21	C25	1.377035
C22	H38	1.082513
C22	H40	1.084115
C22	H39	1.088702
C23	C26	1.392089
C25	C26	1.384953
C25	H41	1.080764
C27	C29	1.378451
C27	C28	1.407725
C29	H42	1.082200
C29	C30	1.390516
C30	C32	1.378974
C30	H43	1.080322
C31	H45	1.092707
C31	C33	1.517129
C31	H44	1.089255
C32	H46	1.083137
C34	H48	1.090731
C34	H47	1.089739
C34	C35	1.511281
C35	H50	1.089622
C35	H49	1.090342
C35	H51	1.088379

Total SCF energy

	Value	Units
Total Energy	-2285.28720871	Eh
Nuclear Repulsion	4315.99099059	Eh
Electronic Energy	-6601.27819930	Eh
One Electron Energy	-11729.92982186	Eh
Two Electron Energy	5128.65162256	Eh
Potential Energy	-4563.14580885	Eh
Kinetic Energy	2277.85860014	Eh
Virial Ratio	2.00326122
Dispersion correction	-0.035889789	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.81887	-3.48363	-0.66476
y	30.78309	-29.74468	1.03840
z	6.37803	-6.63574	-0.25772
μ [Debye]			3.20167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2285.28720871	Eh
Final Single Point Energy	-2285.3230985
Nuclear Repulsion	4315.99099059	Eh
Dispersion correction	-0.035889789	Eh

Report data

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