Tefluthrin_cis_CONF51_gas

Title:	Tefluthrin_cis_CONF51_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463934
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C17H14ClF7O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
Tefluthrin_cis_CONF51_gas
Cl	-4.396186	1.906838	0.444898
F	-4.967179	2.275068	-2.477978
F	-3.034546	1.629730	-3.174599
F	-3.206167	3.359240	-1.903113
F	1.640617	0.776923	-0.371668
F	4.272041	-2.800641	1.143392
F	5.891986	-1.093508	2.378949
F	3.264623	2.499745	0.890226
O	0.724620	-1.969513	0.302449
O	-0.410232	-1.535924	-1.583115
C	-2.882963	-2.239998	0.192972
C	-2.751158	-0.745306	0.284465
C	-1.540055	-1.637435	0.532971
C	-3.131438	-2.913762	-1.134049
C	-3.593224	-2.921339	1.339014
C	-2.867628	0.124972	-0.889474
C	-0.386270	-1.692069	-0.391928
C	-3.551231	1.263819	-0.916376
C	1.978276	-1.990239	-0.375818
C	-3.686321	2.135352	-2.128401
C	2.914089	-1.058283	0.334920
C	2.687006	0.310279	0.304053
C	4.006622	-1.497419	1.060651
C	4.847567	-0.607294	1.709042
C	3.521143	1.194188	0.955856
C	4.623672	0.758519	1.678449
C	5.514212	1.738863	2.378210
H	-3.140874	-0.310623	1.197210
H	-1.252593	-1.708840	1.575149
H	-2.808509	-3.955005	-1.090101
H	-4.200826	-2.909372	-1.348670
H	-2.620865	-2.450872	-1.972373
H	-3.259031	-3.955354	1.438735
H	-3.412310	-2.421115	2.290902
H	-4.670879	-2.932831	1.169949
H	-2.368497	-0.175025	-1.800320
H	1.859757	-1.698313	-1.419582
H	2.355771	-3.011345	-0.355710
H	6.272020	1.237464	2.972828
H	6.024025	2.383219	1.661878
H	4.939254	2.382119	3.043470

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	1.726409
F2	C20	1.335036
F3	C20	1.332289
F4	C20	1.333868
F5	C22	1.330145
F6	C23	1.332547
F7	C24	1.332663
F8	C25	1.332137
O9	C17	1.339108
O9	C19	1.425528
O10	C17	1.201616
C11	C12	1.503279
C11	C13	1.510657
C11	C14	1.508868
C11	C15	1.510665
C12	H28	1.083481
C12	C16	1.465975
C12	C13	1.524605
C13	H29	1.083452
C13	C17	1.479744
C14	H31	1.090721
C14	H32	1.085237
C14	H30	1.091055
C15	H34	1.090433
C15	H35	1.090897
C15	H33	1.091245
C16	H36	1.081097
C16	C18	1.328537
C18	C20	1.498941
C19	H37	1.090280
C19	H38	1.088836
C19	C21	1.499812
C21	C23	1.383168
C21	C22	1.387617
C22	C25	1.379104
C23	C24	1.385612
C24	C26	1.384381
C25	C26	1.388351
C26	C27	1.497932
C27	H40	1.090062
C27	H39	1.085930
C27	H41	1.089461

Total SCF energy

	Value	Units
Total Energy	-1965.97737858	Eh
Nuclear Repulsion	2751.01543231	Eh
Electronic Energy	-4716.99281089	Eh
One Electron Energy	-8182.12512305	Eh
Two Electron Energy	3465.13231215	Eh
Potential Energy	-3925.80960249	Eh
Kinetic Energy	1959.83222391	Eh
Virial Ratio	2.00313555
Dispersion correction	-0.018962618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.37240	4.09132	0.71893
y	-27.09681	26.05727	-1.03954
z	9.60978	-8.50744	1.10234
μ [Debye]			4.26284

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97737858	Eh
Final Single Point Energy	-1965.9963412
Nuclear Repulsion	2751.01543231	Eh
Dispersion correction	-0.018962618	Eh

Report data

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