Cyfluthrin_CONF72_gas

Title:	Cyfluthrin_CONF72_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455009
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H18Cl2FNO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cyfluthrin_CONF72_gas
Cl	-2.861434	5.897980	-0.980013
Cl	-5.518329	4.802857	-1.215417
F	4.218803	-1.841197	2.849575
O	-0.069782	0.220690	-1.117995
O	0.668503	2.279463	-0.638609
O	2.383787	-3.492230	1.849466
N	0.925352	-1.998173	-3.374711
C	-1.777483	2.220638	1.323936
C	-2.089524	3.056947	0.118634
C	-1.565370	1.647486	-0.065614
C	-2.900272	1.605905	2.125195
C	-0.602480	2.629498	2.178691
C	-3.464874	3.366558	-0.289655
C	-0.211277	1.462391	-0.621682
C	-3.882186	4.534281	-0.762581
C	1.235145	-0.138847	-1.565689
C	2.079102	-0.618276	-0.412264
C	1.043077	-1.181452	-2.575819
C	1.841506	-1.869013	0.146578
C	3.039022	0.218062	0.137139
C	2.571323	-2.297248	1.243539
C	3.761351	-0.195179	1.246314
C	3.525262	-1.440242	1.787459
C	2.065819	-4.585318	1.084106
C	2.760943	-4.887054	-0.079531
C	1.049877	-5.411371	1.536837
C	2.420386	-6.022811	-0.796518
C	0.727978	-6.551724	0.815342
C	1.404967	-6.858560	-0.354868
H	-1.359513	3.830142	-0.090478
H	-2.281697	0.890904	-0.364656
H	-2.527590	0.762505	2.708045
H	-3.316095	2.335174	2.822086
H	-3.717901	1.234882	1.508426
H	0.173789	3.143309	1.618591
H	-0.945432	3.303332	2.965401
H	-0.152101	1.760483	2.661228
H	-4.212445	2.587570	-0.207693
H	1.720466	0.711658	-2.054004
H	1.092543	-2.525761	-0.280520
H	3.218003	1.197086	-0.284768
H	4.513606	0.442640	1.690062
H	3.559947	-4.245070	-0.427266
H	0.521972	-5.161939	2.447667
H	2.957049	-6.254495	-1.706649
H	-0.064916	-7.197467	1.168487
H	1.144028	-7.742857	-0.919969

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	C15	1.717232
Cl2	C15	1.718766
F3	C23	1.330359
O4	C14	1.344682
O4	C16	1.425669
O5	C14	1.200794
O6	C21	1.352886
O6	C24	1.371758
N7	C18	1.148530
C8	C11	1.510155
C8	C10	1.518007
C8	C9	1.499845
C8	C12	1.509439
C9	H30	1.083732
C9	C13	1.467701
C9	C10	1.515013
C10	C14	1.475479
C10	H31	1.083959
C11	H32	1.090839
C11	H34	1.089302
C11	H33	1.091054
C12	H36	1.091137
C12	H35	1.086419
C12	H37	1.091270
C13	C15	1.327172
C13	H38	1.082775
C16	H39	1.094233
C16	C18	1.464335
C16	C17	1.507483
C17	C20	1.386633
C17	C19	1.390359
C19	H40	1.083825
C19	C21	1.385403
C20	C22	1.386649
C20	H41	1.080985
C21	C23	1.392949
C22	H42	1.081486
C22	C23	1.377954
C24	C26	1.385448
C24	C25	1.388630
C25	C27	1.385638
C25	H43	1.082345
C26	C28	1.387292
C26	H44	1.081902
C27	H45	1.081676
C27	C29	1.387302
C28	C29	1.386309
C28	H46	1.081839
C29	H47	1.081392

Total SCF energy

	Value	Units
Total Energy	-2149.91440579	Eh
Nuclear Repulsion	2871.35054290	Eh
Electronic Energy	-5021.26494868	Eh
One Electron Energy	-8655.89877193	Eh
Two Electron Energy	3634.63382324	Eh
Potential Energy	-4293.44592749	Eh
Kinetic Energy	2143.53152170	Eh
Virial Ratio	2.00297774
Dispersion correction	-0.023736749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.67311	-7.88017	-0.20707
y	-23.96282	23.86401	-0.09881
z	12.15372	-11.19865	0.95507
μ [Debye]			2.49667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2149.91440579	Eh
Final Single Point Energy	-2149.93814254
Nuclear Repulsion	2871.3505429	Eh
Dispersion correction	-0.023736749	Eh

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