Tefluthrin_cis_CONF10_octanol

Title:	Tefluthrin_cis_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415232
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_CONF10_octanol
Cl	-1.601689	1.114187	1.319133
F	-0.132285	2.349330	-1.023380
F	-2.049676	3.268564	-0.738400
F	-1.703714	2.018627	-2.455989
F	3.137035	-1.350423	-1.400299
F	0.993567	-0.656369	2.724625
F	1.550386	1.935196	2.575948
F	3.749865	1.226137	-1.514760
O	0.250224	-2.714241	0.886763
O	-0.119023	-1.860656	-1.143188
C	-3.100204	-2.632529	-0.662736
C	-2.918200	-1.269752	-0.090897
C	-1.958158	-2.391451	0.303875
C	-2.859541	-2.894413	-2.128057
C	-4.230255	-3.459352	-0.094770
C	-2.447709	-0.128226	-0.898646
C	-0.543716	-2.289752	-0.098567
C	-1.898917	0.958779	-0.373561
C	1.657116	-2.544563	0.726813
C	-1.448498	2.150293	-1.155865
C	2.038513	-1.092686	0.663879
C	2.744597	-0.559980	-0.400465
C	1.666415	-0.209320	1.663611
C	1.967972	1.136046	1.591320
C	3.064053	0.782290	-0.457796
C	2.687288	1.671154	0.535678
C	3.014438	3.129144	0.458407
H	-3.585556	-0.986340	0.717892
H	-2.103530	-2.782040	1.303805
H	-2.613499	-3.945372	-2.288577
H	-3.772869	-2.683384	-2.687733
H	-2.061462	-2.301760	-2.566324
H	-4.407905	-3.240541	0.958991
H	-5.158033	-3.263938	-0.635598
H	-4.011960	-4.525220	-0.181286
H	-2.584600	-0.162728	-1.972719
H	2.013336	-3.084658	-0.149904
H	2.096757	-3.019750	1.602430
H	3.059881	3.581759	1.446229
H	3.974713	3.298315	-0.024322
H	2.256480	3.664310	-0.115685

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	1.725604
F2	C20	1.337754
F3	C20	1.336496
F4	C20	1.331463
F5	C22	1.333595
F6	C23	1.333540
F7	C24	1.335107
F8	C25	1.335856
O9	C17	1.334694
O9	C19	1.426085
O10	C17	1.206532
C11	C14	1.507869
C11	C15	1.511038
C11	C13	1.515495
C11	C12	1.489056
C12	H28	1.086198
C12	C16	1.475433
C12	C13	1.528311
C13	C17	1.474092
C13	H29	1.083306
C14	H32	1.086391
C14	H30	1.091246
C14	H31	1.091759
C15	H35	1.091427
C15	H33	1.090802
C15	H34	1.091537
C16	H36	1.083311
C16	C18	1.326072
C18	C20	1.494852
C19	H38	1.088941
C19	C21	1.502455
C19	H37	1.089600
C21	C22	1.383892
C21	C23	1.385011
C22	C25	1.380952
C23	C24	1.380642
C24	C26	1.384968
C25	C26	1.385288
C26	C27	1.496240
C27	H39	1.087528
C27	H41	1.091093
C27	H40	1.088014

Solvation input


CPCM Dielectric	-0.02086598Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.98952403	Eh
Nuclear Repulsion	3054.08267292	Eh
Electronic Energy	-5020.07219695	Eh
One Electron Energy	-8789.76617490	Eh
Two Electron Energy	3769.69397795	Eh
Potential Energy	-3925.81505431	Eh
Kinetic Energy	1959.82553027	Eh
Virial Ratio	2.00314517
Dispersion correction	-0.024398992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.87556	17.94313	-0.93243
y	-27.93006	26.56491	-1.36515
z	-4.36272	4.90685	0.54413
μ [Debye]			4.42385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.98952403	Eh
Final Single Point Energy	-1966.01392302
CPCM Dielectric	-0.02086598	Eh
Nuclear Repulsion	3054.08267292	Eh
Dispersion correction	-0.024398992	Eh

Report data

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