Cyhalothrin_gamma_CONF237_gas

Title:	Cyhalothrin_gamma_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456173
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C23H19ClF3NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
Cyhalothrin_gamma_CONF237_gas
Cl	-2.744175	2.105857	2.202274
F	-1.963500	-0.577919	-0.487271
F	-3.883623	0.031515	0.273703
F	-2.412431	-0.775293	1.612680
O	2.707730	2.414320	0.336699
O	1.563932	1.899572	-1.508407
O	1.038237	-2.850766	-1.103664
N	4.827467	0.934615	-1.920571
C	-0.294975	4.274257	-0.902864
C	-0.644757	3.350016	0.233880
C	0.817993	3.687146	-0.086788
C	-0.549282	3.882061	-2.338763
C	-0.560223	5.741390	-0.649650
C	-1.162980	1.996733	0.017518
C	1.701145	2.592162	-0.540911
C	-2.049660	1.386991	0.795769
C	3.403046	1.174622	0.256921
C	-2.575867	0.006059	0.543850
C	2.477434	0.012224	0.540685
C	4.162913	1.047024	-0.990567
C	2.182174	-0.947970	-0.408578
C	1.879367	-0.035379	1.797861
C	1.281417	-1.965178	-0.105665
C	0.978771	-1.044182	2.082884
C	0.671214	-2.015242	1.140148
C	0.260484	-3.950832	-0.850531
C	0.808777	-5.053267	-0.212196
C	-1.058112	-3.956557	-1.274716
C	0.022617	-6.175207	-0.000389
C	-1.833438	-5.087506	-1.063414
C	-1.298595	-6.195467	-0.423889
H	-1.008003	3.832529	1.132978
H	1.281919	4.343981	0.640333
H	0.117371	4.436877	-2.999730
H	-0.404996	2.829090	-2.551668
H	-1.573772	4.144927	-2.605373
H	-1.594250	5.990740	-0.891062
H	-0.387474	6.020109	0.390714
H	0.087585	6.361411	-1.271118
H	-0.794550	1.438000	-0.832580
H	4.143282	1.243753	1.058209
H	2.626438	-0.915601	-1.395148
H	2.104798	0.716517	2.543504
H	0.501298	-1.082016	3.052565
H	-0.042445	-2.790803	1.381328
H	1.842702	-5.032960	0.107591
H	-1.466290	-3.088026	-1.773481
H	0.447257	-7.038872	0.493727
H	-2.861820	-5.098923	-1.399036
H	-1.907481	-7.074396	-0.260770

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	C16	1.725507
F2	C18	1.333879
F3	C18	1.335610
F4	C18	1.334024
O5	C17	1.423615
O5	C15	1.347234
O6	C15	1.197730
O7	C23	1.356247
O7	C26	1.370810
N8	C20	1.148554
C9	C13	1.512268
C9	C12	1.510065
C9	C10	1.506239
C9	C11	1.499792
C10	H32	1.083118
C10	C14	1.465177
C10	C11	1.534967
C11	H33	1.084142
C11	C15	1.478234
C12	H35	1.083926
C12	H36	1.090761
C12	H34	1.090470
C13	H39	1.091010
C13	H38	1.090818
C13	H37	1.090719
C14	C16	1.328029
C14	H40	1.081938
C16	C18	1.499110
C17	C19	1.512762
C17	H41	1.093065
C17	C20	1.466256
C19	C22	1.392997
C19	C21	1.382118
C21	C23	1.392060
C21	H42	1.082469
C22	C24	1.382026
C22	H43	1.082659
C23	C25	1.388130
C24	C25	1.387912
C24	H44	1.081524
C25	H45	1.081190
C26	C27	1.386889
C26	C28	1.385157
C27	H46	1.082440
C27	C29	1.386239
C28	H47	1.081537
C28	C30	1.387380
C29	C31	1.387575
C29	H48	1.081844
C30	H49	1.081823
C30	C31	1.386588
C31	H50	1.081604

Total SCF energy

	Value	Units
Total Energy	-1928.15855595	Eh
Nuclear Repulsion	3356.27156418	Eh
Electronic Energy	-5284.43012013	Eh
One Electron Energy	-9320.04686640	Eh
Two Electron Energy	4035.61674627	Eh
Potential Energy	-3849.84701234	Eh
Kinetic Energy	1921.68845640	Eh
Virial Ratio	2.00336688
Dispersion correction	-0.029439238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.39176	-13.16277	-0.77101
y	6.84665	-6.15202	0.69464
z	-9.36418	10.68867	1.32449
μ [Debye]			4.27692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15855595	Eh
Final Single Point Energy	-1928.18799518
Nuclear Repulsion	3356.27156418	Eh
Dispersion correction	-0.029439238	Eh

Report data

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