Cyhalothrin_gamma_CONF184_gas

Title:	Cyhalothrin_gamma_CONF184_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456142
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_CONF184_gas
Cl	-3.451388	4.777707	-1.878189
F	-4.848360	2.688644	-3.503157
F	-5.353349	2.476800	-1.427422
F	-4.124439	0.992620	-2.389677
O	1.016072	1.469913	1.300069
O	-0.317775	0.470820	-0.189347
O	2.418444	-4.208711	0.427380
N	1.914340	0.878182	4.421126
C	0.592315	2.907623	-1.974845
C	-0.745700	3.287642	-1.407649
C	0.349709	2.765096	-0.487448
C	0.739576	1.696358	-2.862335
C	1.498185	4.047914	-2.376851
C	-1.963464	2.530882	-1.712926
C	0.278308	1.446985	0.173874
C	-3.149986	3.079850	-1.947728
C	1.127130	0.246213	2.011032
C	-4.376441	2.299578	-2.317140
C	2.122998	-0.695019	1.374039
C	1.564494	0.616917	3.358953
C	1.790333	-2.027519	1.200933
C	3.370773	-0.223830	0.980426
C	2.719897	-2.899688	0.646031
C	4.278036	-1.097005	0.406509
C	3.962203	-2.438058	0.243230
C	1.994199	-4.991306	1.463468
C	2.357645	-4.758284	2.783908
C	1.206985	-6.086160	1.132242
C	1.922306	-5.631879	3.769900
C	0.786668	-6.952321	2.127724
C	1.137853	-6.729303	3.451637
H	-0.904184	4.353303	-1.293661
H	0.813021	3.526281	0.128977
H	0.487081	1.965340	-3.888889
H	1.774809	1.352410	-2.856032
H	0.117887	0.853259	-2.576701
H	1.372681	4.919257	-1.733539
H	2.545639	3.746542	-2.328705
H	1.286935	4.359845	-3.400653
H	-1.897880	1.453628	-1.770153
H	0.152113	-0.245333	2.093368
H	0.811179	-2.391866	1.488015
H	3.635602	0.815753	1.123293
H	5.249314	-0.736677	0.095635
H	4.671015	-3.127825	-0.195196
H	2.980979	-3.914196	3.048796
H	0.935235	-6.254202	0.098420
H	2.209409	-5.450363	4.797184
H	0.174818	-7.805028	1.864788
H	0.805703	-7.406021	4.226862

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	1.725803
F2	C18	1.334435
F3	C18	1.333175
F4	C18	1.333006
O5	C17	1.419593
O5	C15	1.346528
O6	C15	1.200059
O7	C26	1.365986
O7	C23	1.360964
N8	C20	1.148418
C9	C12	1.508803
C9	C10	1.502135
C9	C11	1.513777
C9	C13	1.510786
C10	C14	1.465888
C10	C11	1.523071
C10	H32	1.083395
C11	H33	1.083531
C11	C15	1.476435
C12	H34	1.090834
C12	H36	1.085772
C12	H35	1.090893
C13	H38	1.091010
C13	H37	1.090339
C13	H39	1.090916
C14	C16	1.328282
C14	H40	1.080765
C16	C18	1.499827
C17	C19	1.511103
C17	C20	1.464787
C17	H41	1.095014
C19	C22	1.390645
C19	C21	1.384264
C21	C23	1.390210
C21	H42	1.083470
C22	C24	1.383814
C22	H43	1.082256
C23	C25	1.385162
C24	H44	1.081601
C24	C25	1.387384
C25	H45	1.081855
C26	C27	1.389228
C26	C28	1.388568
C27	H46	1.082218
C27	C29	1.387396
C28	H47	1.082069
C28	C30	1.384877
C29	H48	1.081984
C29	C31	1.386000
C30	H49	1.081945
C30	C31	1.387737
C31	H50	1.081316

Total SCF energy

	Value	Units
Total Energy	-1928.16361121	Eh
Nuclear Repulsion	3074.19383875	Eh
Electronic Energy	-5002.35744996	Eh
One Electron Energy	-8755.14852418	Eh
Two Electron Energy	3752.79107422	Eh
Potential Energy	-3849.83569094	Eh
Kinetic Energy	1921.67207973	Eh
Virial Ratio	2.00337806
Dispersion correction	-0.024429188	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.72698	-42.35909	1.36789
y	-22.03056	21.94572	-0.08484
z	8.32841	-9.21548	-0.88707
μ [Debye]			4.14960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16361121	Eh
Final Single Point Energy	-1928.1880404
Nuclear Repulsion	3074.19383875	Eh
Dispersion correction	-0.024429188	Eh

Report data

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