Cyhalothrin_gamma_CONF39_gas

Title:	Cyhalothrin_gamma_CONF39_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456250
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_CONF39_gas
Cl	-2.985953	1.288197	2.296601
F	-2.489284	-1.304273	0.969983
F	-1.963952	-0.533909	-0.971682
F	-3.947089	-0.233207	-0.186481
O	1.493728	1.859831	-0.342234
O	2.731647	2.822305	1.248731
O	0.814094	-3.369626	0.615349
N	2.262993	0.497035	-3.242963
C	-0.382055	4.255602	-0.025995
C	-0.951955	3.139666	0.800112
C	0.506955	3.557409	0.979069
C	-0.185061	4.112367	-1.516360
C	-0.803163	5.654551	0.362883
C	-1.351941	1.851780	0.224977
C	1.688912	2.726760	0.664849
C	-2.217431	1.010256	0.778560
C	2.592721	1.029243	-0.705436
C	-2.653707	-0.274685	0.139720
C	2.646252	-0.234022	0.116115
C	2.400381	0.735218	-2.127960
C	1.657525	-1.199730	-0.039885
C	3.676538	-0.414254	1.025053
C	1.731025	-2.375012	0.694536
C	3.726392	-1.583501	1.770658
C	2.768736	-2.565682	1.602956
C	0.077164	-3.581362	-0.517999
C	-1.256623	-3.916037	-0.342793
C	0.633347	-3.534489	-1.789793
C	-2.042388	-4.191898	-1.450210
C	-0.167776	-3.801789	-2.889390
C	-1.506094	-4.127504	-2.727345
H	-1.567765	3.453727	1.634918
H	0.691471	4.119233	1.887000
H	-1.105375	4.393171	-2.030372
H	0.598501	4.790729	-1.856932
H	0.084329	3.115741	-1.851048
H	-1.739281	5.921922	-0.129548
H	-0.954194	5.755330	1.438101
H	-0.048037	6.383198	0.064286
H	-0.944106	1.567071	-0.733587
H	3.533850	1.576679	-0.598576
H	0.845156	-1.042704	-0.739054
H	4.428324	0.352068	1.157502
H	4.526003	-1.734536	2.483051
H	2.812014	-3.485529	2.170969
H	-1.667849	-3.964760	0.655955
H	1.678728	-3.291330	-1.929402
H	-3.083815	-4.449302	-1.310262
H	0.264265	-3.755618	-3.879938
H	-2.124831	-4.333650	-3.589951

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	1.724043
F2	C18	1.332825
F3	C18	1.333482
F4	C18	1.334528
O5	C15	1.343086
O5	C17	1.424632
O6	C15	1.198893
O7	C23	1.355098
O7	C26	1.368348
N8	C20	1.148407
C9	C12	1.510136
C9	C13	1.511826
C9	C10	1.500850
C9	C11	1.512602
C10	C14	1.466090
C10	H32	1.083862
C10	C11	1.528055
C11	C15	1.478423
C11	H33	1.083527
C12	H36	1.085288
C12	H34	1.090888
C12	H35	1.090932
C13	H38	1.090441
C13	H37	1.091005
C13	H39	1.091010
C14	C16	1.328040
C14	H40	1.079923
C16	C18	1.499842
C17	C19	1.507863
C17	C20	1.465271
C17	H41	1.093997
C19	C21	1.390866
C19	C22	1.385692
C21	C23	1.387827
C21	H42	1.083253
C22	C24	1.387642
C22	H43	1.081654
C23	C25	1.392274
C24	H44	1.081524
C24	C25	1.381994
C25	H45	1.081957
C26	C27	1.386251
C26	C28	1.388883
C27	H46	1.081193
C27	C29	1.385604
C28	H47	1.082330
C28	C30	1.386492
C29	H48	1.081856
C29	C31	1.386662
C30	C31	1.386883
C30	H49	1.081655
C31	H50	1.081398

Total SCF energy

	Value	Units
Total Energy	-1928.15975688	Eh
Nuclear Repulsion	3378.98309183	Eh
Electronic Energy	-5307.14284871	Eh
One Electron Energy	-9365.23110242	Eh
Two Electron Energy	4058.08825371	Eh
Potential Energy	-3849.84673990	Eh
Kinetic Energy	1921.68698302	Eh
Virial Ratio	2.00336828
Dispersion correction	-0.029333009	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.32199	-18.29041	0.03158
y	14.48037	-13.42723	1.05314
z	-9.30662	9.79080	0.48418
μ [Debye]			2.94733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15975688	Eh
Final Single Point Energy	-1928.18908989
Nuclear Repulsion	3378.98309183	Eh
Dispersion correction	-0.029333009	Eh

Report data

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