Cyhalothrin_gamma_CONF441_gas

Title:	Cyhalothrin_gamma_CONF441_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456258
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_CONF441_gas
Cl	-3.416432	2.437827	0.245993
F	-1.315537	-0.202151	2.165694
F	-2.854234	-0.495996	0.688591
F	-3.318060	0.497128	2.538112
O	1.745601	1.955783	-0.268776
O	3.043905	3.770675	-0.288314
O	0.530635	-2.981425	-1.340221
N	3.841199	1.163141	-2.800797
C	-0.512346	3.856019	-1.053181
C	-0.615768	3.596588	0.416975
C	0.700552	4.070888	-0.160681
C	-0.576526	2.710979	-2.034605
C	-1.154541	5.118264	-1.578306
C	-0.850717	2.248762	0.982571
C	1.949222	3.285468	-0.247601
C	-2.050381	1.683752	0.975170
C	2.893393	1.119859	-0.363529
C	-2.380498	0.361720	1.599175
C	2.454362	-0.262537	0.037241
C	3.426413	1.158188	-1.729790
C	1.691827	-1.031617	-0.827084
C	2.756619	-0.726980	1.309766
C	1.235188	-2.278457	-0.421738
C	2.294972	-1.971855	1.705436
C	1.535498	-2.754140	0.850962
C	-0.237733	-4.043381	-0.940093
C	0.113480	-5.311747	-1.370830
C	-1.368892	-3.839031	-0.162958
C	-0.685635	-6.391418	-1.022838
C	-2.154146	-4.926779	0.184355
C	-1.816233	-6.203621	-0.242651
H	-1.132096	4.370001	0.981045
H	0.934966	5.110330	0.036185
H	-1.601239	2.604678	-2.391604
H	0.055598	2.911247	-2.900861
H	-0.281386	1.753916	-1.614896
H	-2.212369	4.947352	-1.782586
H	-1.082334	5.943220	-0.868700
H	-0.678956	5.436695	-2.506886
H	-0.041152	1.715328	1.461494
H	3.681357	1.475973	0.306806
H	1.454882	-0.683377	-1.825440
H	3.350791	-0.125364	1.985808
H	2.532578	-2.345433	2.692211
H	1.191307	-3.727358	1.173813
H	0.997222	-5.445533	-1.980777
H	-1.637571	-2.840415	0.155993
H	-0.418847	-7.383227	-1.362659
H	-3.039389	-4.772029	0.786675
H	-2.436290	-7.047711	0.026915

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	1.722331
F2	C18	1.331554
F3	C18	1.337634
F4	C18	1.333777
O5	C15	1.345352
O5	C17	1.423086
O6	C15	1.198088
O7	C26	1.370490
O7	C23	1.354315
N8	C20	1.148533
C9	C10	1.496449
C9	C12	1.509447
C9	C13	1.510441
C9	C11	1.521133
C10	C14	1.480451
C10	H32	1.087629
C10	C11	1.513719
C11	H33	1.083580
C11	C15	1.477706
C12	H36	1.085925
C12	H34	1.090314
C12	H35	1.090911
C13	H39	1.090798
C13	H37	1.090844
C13	H38	1.090553
C14	C16	1.326079
C14	H40	1.081348
C16	C18	1.498709
C17	C20	1.467054
C17	H41	1.094099
C17	C19	1.504787
C19	C22	1.387943
C19	C21	1.385641
C21	C23	1.388321
C21	H42	1.083572
C22	H43	1.082596
C22	C24	1.385419
C23	C25	1.391483
C24	H44	1.081546
C24	C25	1.385242
C25	H45	1.081598
C26	C27	1.384788
C26	C28	1.387522
C27	H46	1.082097
C27	C29	1.387578
C28	C30	1.385802
C28	H47	1.082198
C29	H48	1.081822
C29	C31	1.386438
C30	H49	1.081847
C30	C31	1.388108
C31	H50	1.081492

Total SCF energy

	Value	Units
Total Energy	-1928.15792334	Eh
Nuclear Repulsion	3309.33869348	Eh
Electronic Energy	-5237.49661682	Eh
One Electron Energy	-9225.43787894	Eh
Two Electron Energy	3987.94126212	Eh
Potential Energy	-3849.85005875	Eh
Kinetic Energy	1921.69213541	Eh
Virial Ratio	2.00336463
Dispersion correction	-0.028838304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.65754	-13.61729	-0.95975
y	-1.81565	1.44462	-0.37103
z	-12.05852	13.31691	1.25839
μ [Debye]			4.13176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.15792334	Eh
Final Single Point Energy	-1928.18676164
Nuclear Repulsion	3309.33869348	Eh
Dispersion correction	-0.028838304	Eh

Report data

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