Cyhalothrin_gamma_CONF170_gas

Title:	Cyhalothrin_gamma_CONF170_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456131
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_CONF170_gas
Cl	-4.206166	3.225364	-2.272214
F	-2.698529	5.222661	-3.877490
F	-2.476278	3.281767	-4.771070
F	-0.792401	4.225361	-3.816164
O	-0.027160	-0.740396	-0.261767
O	0.791827	1.190529	-1.038177
O	3.089351	-3.115972	3.304994
N	0.161437	-3.803998	-1.518017
C	-1.161963	2.517066	0.990613
C	-1.982263	2.345654	-0.254016
C	-1.194180	1.165878	0.315252
C	0.079786	3.375424	0.996062
C	-1.935416	2.604586	2.285946
C	-1.623461	2.974450	-1.527480
C	-0.036104	0.595709	-0.402616
C	-2.497782	3.390571	-2.436535
C	1.062368	-1.443734	-0.852312
C	-2.109077	4.035363	-3.733332
C	2.222411	-1.553148	0.105078
C	0.540174	-2.762480	-1.217190
C	2.082066	-2.314221	1.260630
C	3.400276	-0.873030	-0.156570
C	3.144177	-2.410739	2.147185
C	4.452854	-0.969952	0.743591
C	4.333958	-1.736356	1.887401
C	2.177420	-4.128249	3.449970
C	2.134478	-5.192960	2.559414
C	1.328699	-4.085178	4.544261
C	1.223514	-6.215576	2.770204
C	0.430390	-5.122123	4.751259
C	0.369239	-6.185099	3.863668
H	-3.048888	2.246630	-0.092663
H	-1.808545	0.416086	0.798992
H	-0.202150	4.415859	1.163736
H	0.736369	3.075527	1.813915
H	0.662717	3.328885	0.082086
H	-2.246557	3.633372	2.473576
H	-2.833120	1.985322	2.274319
H	-1.319232	2.282457	3.126717
H	-0.575847	3.119176	-1.750753
H	1.386217	-0.946539	-1.771447
H	1.153210	-2.835996	1.457089
H	3.496068	-0.268835	-1.048769
H	5.378822	-0.446513	0.547632
H	5.155195	-1.821612	2.586788
H	2.802665	-5.223706	1.708130
H	1.379899	-3.248482	5.228571
H	1.184606	-7.042312	2.073752
H	-0.230067	-5.091050	5.607628
H	-0.337676	-6.987717	4.023498

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	1.724201
F2	C18	1.333384
F3	C18	1.334033
F4	C18	1.332890
O5	C15	1.343538
O5	C17	1.424956
O6	C15	1.201340
O7	C26	1.370161
O7	C23	1.356791
N8	C20	1.148346
C9	C12	1.509552
C9	C13	1.511217
C9	C10	1.500458
C9	C11	1.510913
C10	H32	1.083296
C10	C11	1.528729
C10	C14	1.464866
C11	H33	1.083345
C11	C15	1.477013
C12	H34	1.090920
C12	H36	1.085047
C12	H35	1.090836
C13	H37	1.091061
C13	H39	1.091030
C13	H38	1.090640
C14	H40	1.080875
C14	C16	1.328147
C16	C18	1.499510
C17	H41	1.094025
C17	C19	1.508067
C17	C20	1.464552
C19	C22	1.385058
C19	C21	1.390766
C21	C23	1.386858
C21	H42	1.083337
C22	H43	1.081779
C22	C24	1.388382
C23	C25	1.392070
C24	C25	1.381960
C24	H44	1.081575
C25	H45	1.082054
C26	C27	1.388720
C26	C28	1.385516
C27	C29	1.385652
C27	H46	1.082637
C28	C30	1.387466
C28	H47	1.082110
C29	H48	1.081689
C29	C31	1.387940
C30	H49	1.081914
C30	C31	1.386173
C31	H50	1.081420

Total SCF energy

	Value	Units
Total Energy	-1928.16484480	Eh
Nuclear Repulsion	3090.29206850	Eh
Electronic Energy	-5018.45691330	Eh
One Electron Energy	-8787.57359124	Eh
Two Electron Energy	3769.11667794	Eh
Potential Energy	-3849.84442377	Eh
Kinetic Energy	1921.67957898	Eh
Virial Ratio	2.00337479
Dispersion correction	-0.024377160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.00473	-20.52273	0.48200
y	-24.60430	24.90510	0.30080
z	43.37570	-41.44026	1.93544
μ [Debye]			5.12708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.1648448	Eh
Final Single Point Energy	-1928.18922196
Nuclear Repulsion	3090.2920685	Eh
Dispersion correction	-0.024377160	Eh

Report data

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