Tefluthrin_cis_CONF14_octanol

Title:	Tefluthrin_cis_CONF14_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415229
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_CONF14_octanol
Cl	-5.207194	0.954769	0.573937
F	-4.456042	3.481686	-0.877854
F	-2.378418	3.452777	-0.318310
F	-3.906194	3.571166	1.195612
F	3.035778	0.958119	1.914532
F	2.365541	-3.306076	0.054262
F	3.863751	-2.638469	-2.031537
F	4.555919	1.616383	-0.164714
O	0.446423	-1.952078	1.725437
O	0.031555	0.171145	1.177296
C	-1.735599	-1.614100	-0.868409
C	-2.632488	-0.742955	-0.024853
C	-1.539631	-1.567208	0.628914
C	-0.709566	-1.006377	-1.792554
C	-2.348402	-2.880136	-1.413051
C	-2.597252	0.719007	-0.104502
C	-0.305461	-0.985896	1.197142
C	-3.637066	1.517471	0.114414
C	1.748431	-1.593969	2.190911
C	-3.586917	3.008832	0.023872
C	2.643396	-1.198425	1.051712
C	3.226147	0.054108	0.954132
C	2.893282	-2.081404	0.014756
C	3.679038	-1.733353	-1.067200
C	4.018985	0.394586	-0.123883
C	4.268423	-0.483919	-1.166298
C	5.132063	-0.077757	-2.318581
H	-3.616972	-1.158438	0.154586
H	-1.892437	-2.441632	1.164611
H	-1.175005	-0.744028	-2.743934
H	-0.227584	-0.110424	-1.407532
H	0.076870	-1.734028	-2.001457
H	-2.837908	-2.689804	-2.370019
H	-1.581802	-3.640125	-1.575465
H	-3.092941	-3.297830	-0.734492
H	-1.669249	1.197322	-0.385022
H	2.125743	-2.488293	2.684088
H	1.688075	-0.807862	2.942606
H	5.267303	-0.888294	-3.029167
H	4.694283	0.763843	-2.856275
H	6.120615	0.229109	-1.976391

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	1.730057
F2	C20	1.338686
F3	C20	1.332158
F4	C20	1.338332
F5	C22	1.332608
F6	C23	1.334126
F7	C24	1.335402
F8	C25	1.335198
O9	C19	1.428332
O9	C17	1.333391
O10	C17	1.205287
C11	C14	1.508680
C11	C15	1.508313
C11	C13	1.510820
C11	C12	1.508274
C12	C16	1.464554
C12	C13	1.516951
C12	H28	1.083528
C13	C17	1.477830
C13	H29	1.084463
C14	H31	1.087787
C14	H30	1.091139
C14	H32	1.091603
C15	H35	1.090527
C15	H33	1.091618
C15	H34	1.091621
C16	H36	1.081049
C16	C18	1.329166
C18	C20	1.494948
C19	H38	1.089336
C19	H37	1.088762
C19	C21	1.501730
C21	C23	1.384692
C21	C22	1.384904
C22	C25	1.380809
C23	C24	1.381731
C24	C26	1.385020
C25	C26	1.385864
C26	C27	1.496194
C27	H41	1.090182
C27	H40	1.090439
C27	H39	1.086367

Solvation input


CPCM Dielectric	-0.02171401Eh
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	-1965.99206002	Eh
Nuclear Repulsion	2824.00847385	Eh
Electronic Energy	-4790.00053386	Eh
One Electron Energy	-8328.37172825	Eh
Two Electron Energy	3538.37119439	Eh
Potential Energy	-3925.79498778	Eh
Kinetic Energy	1959.80292776	Eh
Virial Ratio	2.00315804
Dispersion correction	-0.021056212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.93721	-6.77971	1.15751
y	-24.62340	22.39238	-2.23103
z	-12.12611	11.48629	-0.63983
μ [Debye]			6.59237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99206002	Eh
Final Single Point Energy	-1966.01311623
CPCM Dielectric	-0.02171401	Eh
Nuclear Repulsion	2824.00847385	Eh
Dispersion correction	-0.021056212	Eh

Report data

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