Tefluthrin_cis_CONF23_gas

Title:	Tefluthrin_cis_CONF23_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/404293
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_CONF23_gas
Cl	-3.310734	1.039523	1.352107
F	-0.610572	2.382944	0.907134
F	-2.102019	3.135857	-0.443803
F	-0.502552	1.902792	-1.189426
F	1.975556	-1.344041	-1.589069
F	1.652428	0.031285	2.892506
F	2.791599	2.351109	2.256456
F	3.107040	0.977593	-2.224611
O	-0.201888	-1.950620	0.492490
O	-0.738400	-3.895899	1.449672
C	-2.691830	-2.702850	-1.266316
C	-2.888965	-1.465849	-0.443286
C	-2.398423	-2.746215	0.216076
C	-1.572071	-2.785071	-2.275381
C	-3.938006	-3.431820	-1.711082
C	-2.046684	-0.272562	-0.619841
C	-1.041706	-2.945011	0.783435
C	-2.176151	0.852463	0.070141
C	1.127817	-2.038127	1.000920
C	-1.343376	2.074181	-0.166554
C	1.791127	-0.736967	0.672234
C	2.173428	-0.441909	-0.626418
C	2.006349	0.243293	1.627506
C	2.598138	1.447716	1.297406
C	2.760351	0.764227	-0.955693
C	2.993920	1.739568	0.001907
C	3.627392	3.056318	-0.326197
H	-3.916034	-1.233416	-0.180406
H	-3.138591	-3.268915	0.810865
H	-1.341294	-3.829348	-2.490233
H	-1.879271	-2.318607	-3.213110
H	-0.645949	-2.311348	-1.959938
H	-4.741403	-3.352042	-0.978141
H	-4.307444	-3.020823	-2.652140
H	-3.734320	-4.492294	-1.865714
H	-1.290496	-0.291055	-1.392746
H	1.654049	-2.876288	0.539739
H	1.115452	-2.214497	2.075763
H	4.430137	3.289275	0.371732
H	4.043840	3.061499	-1.329199
H	2.895444	3.862019	-0.264220

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	1.722123
F2	C20	1.336092
F3	C20	1.334002
F4	C20	1.335150
F5	C22	1.334051
F6	C23	1.330576
F7	C24	1.331662
F8	C25	1.332618
O9	C19	1.426280
O9	C17	1.333700
O10	C17	1.200023
C11	C12	1.498804
C11	C14	1.509580
C11	C15	1.510685
C11	C13	1.511772
C12	H28	1.085358
C12	C16	1.471239
C12	C13	1.521423
C13	C17	1.483946
C13	H29	1.083899
C14	H32	1.087023
C14	H30	1.090841
C14	H31	1.091465
C15	H33	1.090419
C15	H35	1.090873
C15	H34	1.091326
C16	H36	1.081455
C16	C18	1.326091
C18	C20	1.497376
C19	C21	1.497008
C19	H38	1.089287
C19	H37	1.091843
C21	C23	1.385559
C21	C22	1.385536
C22	C25	1.381182
C23	C24	1.381961
C24	C26	1.385691
C25	C26	1.386666
C26	C27	1.497588
C27	H40	1.086034
C27	H41	1.090295
C27	H39	1.088932

Total SCF energy

	Value	Units
Total Energy	-1965.97393910	Eh
Nuclear Repulsion	3007.93747459	Eh
Electronic Energy	-4973.91141369	Eh
One Electron Energy	-8695.70011144	Eh
Two Electron Energy	3721.78869775	Eh
Potential Energy	-3925.81724454	Eh
Kinetic Energy	1959.84330544	Eh
Virial Ratio	2.00312812
Dispersion correction	-0.023802380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.14791	11.09017	-0.05774
y	-27.92880	27.72476	-0.20404
z	-14.68065	13.72824	-0.95241
μ [Debye]			2.48012

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.9739391	Eh
Final Single Point Energy	-1965.99774148
Nuclear Repulsion	3007.93747459	Eh
Dispersion correction	-0.023802380	Eh

Report data

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