Tefluthrin_cis_CONF78_gas

Title:	Tefluthrin_cis_CONF78_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415236
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF78_gas
Cl	-5.504663	-1.115029	0.797458
F	-5.561355	1.663977	1.986065
F	-6.482806	1.614513	0.047741
F	-4.599589	2.626385	0.317441
F	3.481938	-1.143231	2.611871
F	2.995415	1.261931	-1.390390
F	5.405190	0.450684	-2.178900
F	5.901881	-1.961544	1.817125
O	0.856942	-0.397778	0.603900
O	-0.552522	1.213245	-0.054888
C	-1.796950	-1.161965	-1.697583
C	-2.638278	-1.003208	-0.462143
C	-1.121550	-1.101544	-0.346721
C	-1.658289	-0.036746	-2.692917
C	-1.818563	-2.525197	-2.348898
C	-3.368328	0.231275	-0.160085
C	-0.283728	0.047684	0.065778
C	-4.584836	0.281720	0.370283
C	1.811336	0.558767	1.064914
C	-5.308723	1.557425	0.679891
C	3.172608	0.100198	0.641297
C	3.943304	-0.739617	1.430644
C	3.699717	0.470603	-0.584793
C	4.950647	0.044823	-0.994033
C	5.191835	-1.163893	1.019968
C	5.727640	-0.785181	-0.201906
C	7.083968	-1.264795	-0.618646
H	-3.140990	-1.906144	-0.136512
H	-0.761594	-2.050925	0.031714
H	-2.497408	-0.059750	-3.389531
H	-1.622740	0.952069	-2.246099
H	-0.743671	-0.164706	-3.273992
H	-0.895478	-2.703350	-2.902822
H	-1.928083	-3.327957	-1.619067
H	-2.650171	-2.600577	-3.051080
H	-2.887637	1.174446	-0.376329
H	1.741170	0.617174	2.151172
H	1.594066	1.548082	0.665749
H	7.117837	-2.353539	-0.653413
H	7.357414	-0.891179	-1.600692
H	7.846646	-0.937993	0.087981

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	C18	1.726114
F2	C20	1.334641
F3	C20	1.334670
F4	C20	1.333010
F5	C22	1.330812
F6	C23	1.330875
F7	C24	1.332382
F8	C25	1.332618
O9	C17	1.337587
O9	C19	1.427719
O10	C17	1.202224
C11	C12	1.503113
C11	C15	1.510986
C11	C13	1.511504
C11	C14	1.508653
C12	C13	1.524289
C12	H28	1.083535
C12	C16	1.465660
C13	H29	1.083562
C13	C17	1.480819
C14	H32	1.091122
C14	H30	1.090835
C14	H31	1.085663
C15	H33	1.091172
C15	H35	1.091015
C15	H34	1.090446
C16	H36	1.080461
C16	C18	1.328054
C18	C20	1.499097
C19	C21	1.497598
C19	H38	1.088707
C19	H37	1.090088
C21	C23	1.385042
C21	C22	1.386481
C22	C25	1.381121
C23	C24	1.383326
C24	C26	1.385673
C25	C26	1.386898
C26	C27	1.497774
C27	H39	1.089825
C27	H40	1.085715
C27	H41	1.089862

Total SCF energy

	Value	Units
Total Energy	-1965.97823877	Eh
Nuclear Repulsion	2698.97015169	Eh
Electronic Energy	-4664.94839046	Eh
One Electron Energy	-8077.83978454	Eh
Two Electron Energy	3412.89139408	Eh
Potential Energy	-3925.81290213	Eh
Kinetic Energy	1959.83466337	Eh
Virial Ratio	2.00313474
Dispersion correction	-0.018661682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.38718	-12.72483	1.66235
y	-14.18996	13.06985	-1.12011
z	-19.64169	18.98234	-0.65935
μ [Debye]			5.36361

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97823877	Eh
Final Single Point Energy	-1965.99690045
Nuclear Repulsion	2698.97015169	Eh
Dispersion correction	-0.018661682	Eh

Report data

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