Cyhalothrin_CONF105_gas

Title:	Cyhalothrin_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/455691
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_CONF105_gas
Cl	4.149292	-2.694883	-2.729507
F	6.093496	-3.659817	-0.571880
F	5.292949	-5.273270	-1.746012
F	4.701413	-5.046166	0.310572
O	0.081752	0.016808	1.359360
O	0.295562	0.188515	-0.863921
O	-4.530637	3.410779	-0.430677
N	-0.150926	2.218770	3.825814
C	0.188240	-2.950215	-0.621524
C	1.601055	-2.504317	-0.878161
C	0.805518	-1.874800	0.246363
C	-0.851487	-2.600120	-1.657952
C	-0.075023	-4.276643	0.052315
C	2.744102	-3.349176	-0.527672
C	0.384610	-0.463651	0.136720
C	3.856255	-3.498875	-1.236322
C	-0.500296	1.306559	1.401893
C	4.993870	-4.376445	-0.807065
C	-1.978739	1.272664	1.081672
C	-0.291005	1.800156	2.765572
C	-2.549882	2.364062	0.448180
C	-2.757195	0.184452	1.453563
C	-3.917605	2.376677	0.201199
C	-4.113628	0.195471	1.170837
C	-4.701656	1.287344	0.553962
C	-4.138520	4.694941	-0.166737
C	-3.896255	5.137176	1.128160
C	-4.043319	5.566604	-1.240444
C	-3.550643	6.463021	1.337278
C	-3.708149	6.893145	-1.014578
C	-3.455125	7.345964	0.271373
H	1.728377	-1.874831	-1.751311
H	1.057950	-2.185476	1.254058
H	-1.830905	-2.469456	-1.194353
H	-0.619618	-1.692413	-2.208764
H	-0.931556	-3.414815	-2.379059
H	0.605114	-4.485606	0.876977
H	-1.087060	-4.294851	0.458745
H	0.010067	-5.094868	-0.664303
H	2.681957	-3.905453	0.398844
H	0.010582	1.987618	0.712724
H	-1.934387	3.203361	0.146651
H	-2.317410	-0.663163	1.961357
H	-4.727094	-0.650062	1.451715
H	-5.763039	1.304336	0.345576
H	-3.979472	4.458727	1.967693
H	-4.238478	5.204971	-2.241367
H	-3.361246	6.806669	2.345498
H	-3.637698	7.572989	-1.853201
H	-3.188644	8.379837	0.443215

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	1.721010
F2	C18	1.333434
F3	C18	1.332428
F4	C18	1.335354
O5	C17	1.415644
O5	C15	1.348114
O6	C15	1.197720
O7	C26	1.368390
O7	C23	1.358103
N8	C20	1.148465
C9	C12	1.509232
C9	C10	1.503574
C9	C13	1.510886
C9	C11	1.513531
C10	C11	1.514505
C10	H32	1.083907
C10	C14	1.463962
C11	C15	1.476661
C11	H33	1.084293
C12	H35	1.086779
C12	H34	1.091447
C12	H36	1.090933
C13	H37	1.089183
C13	H39	1.090997
C13	H38	1.090750
C14	H40	1.082468
C14	C16	1.327207
C16	C18	1.499519
C17	H41	1.095350
C17	C20	1.465285
C17	C19	1.513104
C19	C22	1.388705
C19	C21	1.385159
C21	H42	1.083594
C21	C23	1.389901
C22	H43	1.081534
C22	C24	1.385628
C23	C25	1.387741
C24	C25	1.385099
C24	H44	1.081739
C25	H45	1.081780
C26	C28	1.386256
C26	C27	1.389612
C27	C29	1.386017
C27	H46	1.082605
C28	C30	1.386746
C28	H47	1.081995
C29	C31	1.387395
C29	H48	1.081884
C30	C31	1.386628
C30	H49	1.081869
C31	H50	1.081404

Total SCF energy

	Value	Units
Total Energy	-1928.16451199	Eh
Nuclear Repulsion	3033.14023811	Eh
Electronic Energy	-4961.30475010	Eh
One Electron Energy	-8672.85187548	Eh
Two Electron Energy	3711.54712538	Eh
Potential Energy	-3849.85216491	Eh
Kinetic Energy	1921.68765292	Eh
Virial Ratio	2.00337040
Dispersion correction	-0.024509301	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-49.88539	48.40858	-1.47681
y	24.67638	-25.05689	-0.38052
z	6.55892	-7.02760	-0.46869
μ [Debye]			4.05530

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1928.16451199	Eh
Final Single Point Energy	-1928.1890213
Nuclear Repulsion	3033.14023811	Eh
Dispersion correction	-0.024509301	Eh

Report data

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