Cyhalothrin_gamma_CONF137_gas

Title:	Cyhalothrin_gamma_CONF137_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456109
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_CONF137_gas
Cl	-3.622516	3.866811	-2.117423
F	-2.489125	5.629867	0.072367
F	-2.250592	4.042653	1.508092
F	-4.203278	4.516548	0.733807
O	1.935527	0.512477	-1.713904
O	0.828430	1.390366	0.014130
O	2.056149	-4.007939	0.533749
N	5.111604	0.045548	-2.535512
C	-1.555703	-0.037858	-1.520779
C	-1.681703	1.442696	-1.747455
C	-0.348385	0.752055	-1.983894
C	-1.616404	-0.617500	-0.128756
C	-2.185257	-0.933973	-2.560918
C	-1.901086	2.392168	-0.651187
C	0.818364	0.945659	-1.100167
C	-2.710635	3.442542	-0.715365
C	3.111925	0.503755	-0.918402
C	-2.913222	4.411211	0.411204
C	3.069786	-0.552068	0.161859
C	4.216997	0.246272	-1.844090
C	2.572157	-1.815503	-0.128136
C	3.522930	-0.252501	1.435464
C	2.528190	-2.775984	0.868884
C	3.493689	-1.228939	2.419877
C	2.996980	-2.491078	2.147068
C	1.175662	-4.638630	1.366409
C	1.282489	-6.017621	1.472095
C	0.175239	-3.953912	2.046712
C	0.380087	-6.714183	2.260471
C	-0.714586	-4.663764	2.838353
C	-0.618960	-6.042794	2.950023
H	-2.175809	1.715711	-2.672298
H	-0.082219	0.617801	-3.025919
H	-1.129537	-1.594325	-0.110124
H	-1.144590	-0.002353	0.632507
H	-2.657886	-0.763830	0.160655
H	-3.233081	-1.119329	-2.320142
H	-2.148044	-0.495193	-3.558362
H	-1.676039	-1.898003	-2.601261
H	-1.371015	2.237519	0.277068
H	3.276069	1.485984	-0.462085
H	2.216456	-2.066376	-1.119894
H	3.889280	0.739615	1.664959
H	3.853067	-1.001696	3.414259
H	2.971443	-3.248121	2.920084
H	2.066781	-6.534406	0.934928
H	0.087307	-2.877874	1.963706
H	0.465595	-7.789737	2.340425
H	-1.492396	-4.129395	3.367706
H	-1.317392	-6.589464	3.568666

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	1.725485
F2	C18	1.334088
F3	C18	1.333445
F4	C18	1.333946
O5	C17	1.420145
O5	C15	1.346244
O6	C15	1.199801
O7	C26	1.366145
O7	C23	1.361195
N8	C20	1.148336
C9	C12	1.509105
C9	C13	1.510381
C9	C10	1.503096
C9	C11	1.515274
C10	C14	1.466775
C10	C11	1.520074
C10	H32	1.083519
C11	H33	1.083829
C11	C15	1.476401
C12	H35	1.086525
C12	H34	1.091592
C12	H36	1.090805
C13	H39	1.091002
C13	H38	1.090324
C13	H37	1.090993
C14	H40	1.080069
C14	C16	1.327695
C16	C18	1.499506
C17	H41	1.095419
C17	C20	1.464370
C17	C19	1.511126
C19	C22	1.384612
C19	C21	1.388524
C21	H42	1.083072
C21	C23	1.385101
C22	C24	1.386851
C22	H43	1.082208
C23	C25	1.390931
C24	H44	1.081475
C24	C25	1.383524
C25	H45	1.082275
C26	C27	1.387155
C26	C28	1.390143
C27	C29	1.386025
C27	H46	1.082002
C28	H47	1.082811
C28	C30	1.386497
C29	H48	1.081906
C29	C31	1.387206
C30	C31	1.386845
C30	H49	1.082014
C31	H50	1.081376

Total SCF energy

	Value	Units
Total Energy	-1928.16267961	Eh
Nuclear Repulsion	3146.86788193	Eh
Electronic Energy	-5075.03056154	Eh
One Electron Energy	-8900.29018226	Eh
Two Electron Energy	3825.25962072	Eh
Potential Energy	-3849.84455814	Eh
Kinetic Energy	1921.68187854	Eh
Virial Ratio	2.00337246
Dispersion correction	-0.026046092	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.37287	-14.17365	-0.80077
y	-49.51507	48.10998	-1.40509
z	5.55096	-4.84578	0.70518
μ [Debye]			4.48452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16267961	Eh
Final Single Point Energy	-1928.1887257
Nuclear Repulsion	3146.86788193	Eh
Dispersion correction	-0.026046092	Eh

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