Cyhalothrin_gamma_CONF283_gas

Title:	Cyhalothrin_gamma_CONF283_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456203
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_CONF283_gas
Cl	-4.651287	2.934131	-0.768727
F	-2.459015	2.922719	-3.967237
F	-4.127787	4.172143	-3.431005
F	-4.410535	2.057980	-3.667451
O	1.292458	0.250438	0.377540
O	0.865995	1.576876	-1.366414
O	2.988168	-3.848856	3.066534
N	1.436857	-2.009618	-2.142883
C	-0.691868	3.233201	0.813198
C	-1.728484	2.382793	0.135546
C	-0.444038	1.748568	0.646139
C	0.085990	4.252887	0.018965
C	-1.000067	3.686431	2.220217
C	-2.035376	2.542562	-1.291126
C	0.605479	1.222420	-0.248967
C	-3.250991	2.787996	-1.765740
C	2.360312	-0.354142	-0.339024
C	-3.560242	2.983070	-3.220022
C	3.215422	-1.107215	0.646500
C	1.827940	-1.264623	-1.360811
C	2.655779	-2.142435	1.387541
C	4.546968	-0.762699	0.804420
C	3.448616	-2.842292	2.284380
C	5.328917	-1.465514	1.712254
C	4.789870	-2.502410	2.447468
C	1.835340	-4.512776	2.738501
C	0.830157	-4.571604	3.689950
C	1.696826	-5.158013	1.516851
C	-0.324049	-5.291278	3.417242
C	0.533038	-5.861846	1.251602
C	-0.479218	-5.932927	2.198425
H	-2.587771	2.137241	0.748802
H	-0.566212	1.159939	1.547398
H	-0.496508	5.171994	-0.057410
H	1.019489	4.495512	0.529004
H	0.334806	3.935742	-0.989259
H	-1.579094	4.610856	2.204954
H	-1.575389	2.944822	2.775055
H	-0.080124	3.877488	2.774955
H	-1.226384	2.469475	-2.004835
H	2.959089	0.405001	-0.851230
H	1.612198	-2.400572	1.257082
H	4.977338	0.043831	0.224811
H	6.370735	-1.205310	1.841192
H	5.395188	-3.057939	3.151472
H	0.959830	-4.065498	4.637476
H	2.488411	-5.112893	0.779661
H	-1.107047	-5.343959	4.162026
H	0.421308	-6.361300	0.298692
H	-1.382497	-6.488698	1.986912

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	1.725172
F2	C18	1.332169
F3	C18	1.334360
F4	C18	1.333785
O5	C15	1.345065
O5	C17	1.421018
O6	C15	1.200914
O7	C26	1.370185
O7	C23	1.355341
N8	C20	1.148738
C9	C12	1.508519
C9	C13	1.510002
C9	C11	1.514419
C9	C10	1.502324
C10	H32	1.083860
C10	C14	1.468027
C10	C11	1.520772
C11	H33	1.083364
C11	C15	1.476324
C12	H34	1.090823
C12	H36	1.085820
C12	H35	1.091067
C13	H39	1.091115
C13	H37	1.090902
C13	H38	1.090332
C14	C16	1.327861
C14	H40	1.081291
C16	C18	1.499542
C17	C20	1.468484
C17	H41	1.094160
C17	C19	1.506516
C19	C22	1.384429
C19	C21	1.390691
C21	C23	1.386618
C21	H42	1.082920
C22	C24	1.389084
C22	H43	1.082430
C23	C25	1.393226
C24	H44	1.081534
C24	C25	1.380675
C25	H45	1.081963
C26	C27	1.385319
C26	C28	1.388505
C27	H46	1.082018
C27	C29	1.387261
C28	C30	1.385691
C28	H47	1.082632
C29	C31	1.386112
C29	H48	1.081926
C30	C31	1.387872
C30	H49	1.081654
C31	H50	1.081449

Total SCF energy

	Value	Units
Total Energy	-1928.16397290	Eh
Nuclear Repulsion	3075.86947352	Eh
Electronic Energy	-5004.03344642	Eh
One Electron Energy	-8758.87076559	Eh
Two Electron Energy	3754.83731916	Eh
Potential Energy	-3849.84129508	Eh
Kinetic Energy	1921.67732218	Eh
Virial Ratio	2.00337552
Dispersion correction	-0.023947150	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.83900	-30.77763	1.06138
y	-14.68177	15.05512	0.37335
z	33.92913	-31.61295	2.31618
μ [Debye]			6.54513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1639729	Eh
Final Single Point Energy	-1928.18792005
Nuclear Repulsion	3075.86947352	Eh
Dispersion correction	-0.023947150	Eh

Report data

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