Cyhalothrin_gamma_CONF4_gas

Title:	Cyhalothrin_gamma_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456252
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_CONF4_gas
Cl	-3.874746	0.582108	-0.037417
F	-3.179848	0.406860	-3.014892
F	-2.915392	-1.451765	-1.979356
F	-1.194839	-0.359402	-2.675650
O	1.692162	1.713691	-0.087688
O	2.353730	1.747612	2.043035
O	1.101212	-3.222244	0.425200
N	3.195745	1.699930	-3.028538
C	-0.752101	3.314791	0.901054
C	-1.190470	1.876495	0.877199
C	0.098113	2.268371	1.588496
C	-0.315416	3.998839	-0.371864
C	-1.510575	4.237810	1.825723
C	-1.253028	1.109307	-0.371933
C	1.482802	1.887032	1.233198
C	-2.347990	0.516190	-0.833232
C	2.968245	1.226710	-0.469275
C	-2.404877	-0.228482	-2.133829
C	3.131981	-0.252243	-0.186078
C	3.078823	1.497551	-1.904261
C	2.016002	-1.060828	-0.061993
C	4.404989	-0.788859	-0.057432
C	2.172160	-2.404723	0.250402
C	4.549595	-2.143138	0.198805
C	3.439753	-2.955370	0.369052
C	-0.029165	-2.711335	1.006133
C	-1.248172	-3.016881	0.422917
C	0.030560	-1.940545	2.161633
C	-2.418433	-2.555190	1.006658
C	-1.146360	-1.475079	2.726106
C	-2.373540	-1.780329	2.154867
H	-1.982330	1.627983	1.574320
H	0.003920	2.262963	2.667988
H	0.364499	4.821565	-0.145663
H	0.179178	3.350262	-1.088140
H	-1.189260	4.422458	-0.868579
H	-0.891874	5.087669	2.118217
H	-2.400949	4.626514	1.329382
H	-1.833123	3.732715	2.736561
H	-0.367790	1.037316	-0.986930
H	3.761098	1.782118	0.043395
H	1.019193	-0.660503	-0.185293
H	5.279693	-0.157443	-0.149570
H	5.539391	-2.567745	0.297451
H	3.549187	-4.006007	0.602314
H	-1.275083	-3.615103	-0.478065
H	0.983377	-1.703584	2.618063
H	-3.369760	-2.793628	0.551491
H	-1.099133	-0.877611	3.627301
H	-3.289081	-1.416632	2.600433

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	1.722977
F2	C18	1.334358
F3	C18	1.334507
F4	C18	1.332254
O5	C15	1.348562
O5	C17	1.418149
O6	C15	1.197409
O7	C26	1.369768
O7	C23	1.358611
N8	C20	1.148315
C9	C13	1.510715
C9	C12	1.509614
C9	C10	1.503806
C9	C11	1.513418
C10	C14	1.467250
C10	H32	1.083872
C10	C11	1.523140
C11	C15	1.479534
C11	H33	1.083607
C12	H36	1.090771
C12	H34	1.091022
C12	H35	1.085508
C13	H39	1.090314
C13	H37	1.091148
C13	H38	1.090968
C14	C16	1.327978
C14	H40	1.080301
C16	C18	1.499775
C17	C20	1.464502
C17	H41	1.095411
C17	C19	1.514699
C19	C22	1.387464
C19	C21	1.383696
C21	H42	1.081245
C21	C23	1.388535
C22	H43	1.082720
C22	C24	1.385872
C23	C25	1.387113
C24	H44	1.081535
C24	C25	1.385805
C25	H45	1.081769
C26	C28	1.390275
C26	C27	1.385452
C27	H46	1.081833
C27	C29	1.386875
C28	H47	1.082746
C28	C30	1.385795
C29	H48	1.081227
C29	C31	1.385932
C30	C31	1.387610
C30	H49	1.082290
C31	H50	1.081212

Total SCF energy

	Value	Units
Total Energy	-1928.15718931	Eh
Nuclear Repulsion	3464.95625983	Eh
Electronic Energy	-5393.11344914	Eh
One Electron Energy	-9536.56680585	Eh
Two Electron Energy	4143.45335670	Eh
Potential Energy	-3849.84585788	Eh
Kinetic Energy	1921.68866857	Eh
Virial Ratio	2.00336606
Dispersion correction	-0.033800590	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.48913	-15.70296	-0.21383
y	13.94726	-13.36262	0.58464
z	23.31126	-21.68291	1.62836
μ [Debye]			4.43110

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15718931	Eh
Final Single Point Energy	-1928.1909899
Nuclear Repulsion	3464.95625983	Eh
Dispersion correction	-0.033800590	Eh

Report data

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