Tefluthrin_cis_CONF21_water

Title:	Tefluthrin_cis_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463970
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_CONF21_water
Cl	-5.192501	1.054605	0.640407
F	-2.383037	3.496568	-0.443696
F	-3.885787	3.721044	1.082172
F	-4.469824	3.471577	-0.965525
F	3.098156	0.871566	1.861543
F	2.337041	-3.353760	-0.049741
F	3.812876	-2.653457	-2.162799
F	4.573418	1.556995	-0.224429
O	0.478109	-1.981746	1.709434
O	0.062285	0.176539	1.299148
C	-1.771423	-1.582955	-0.754130
C	-2.636690	-0.680567	0.095173
C	-1.551676	-1.520254	0.736784
C	-0.739242	-1.004317	-1.691702
C	-2.416434	-2.839351	-1.280910
C	-2.585906	0.777861	-0.034032
C	-0.284301	-0.979012	1.268282
C	-3.623311	1.590041	0.145810
C	1.806441	-1.672906	2.136828
C	-3.581418	3.071826	-0.047987
C	2.666879	-1.265671	0.976211
C	3.259659	-0.020099	0.883489
C	2.880135	-2.135612	-0.082468
C	3.646383	-1.775551	-1.170104
C	4.034329	0.334699	-0.206674
C	4.250221	-0.530837	-1.264441
C	5.078540	-0.173571	-2.457562
H	-3.624325	-1.076710	0.298771
H	-1.916157	-2.378708	1.290592
H	0.035377	-1.747654	-1.889581
H	-1.203523	-0.748919	-2.645274
H	-0.242878	-0.110729	-1.319516
H	-3.152872	-3.241444	-0.584815
H	-2.920572	-2.643163	-2.228648
H	-1.664835	-3.610959	-1.456253
H	-1.656055	1.236646	-0.341103
H	2.177742	-2.592480	2.585232
H	1.796014	-0.911277	2.914983
H	4.460882	-0.114729	-3.354023
H	5.573930	0.784999	-2.333474
H	5.848692	-0.923069	-2.636519

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	1.730224
F2	C20	1.331581
F3	C20	1.338426
F4	C20	1.338261
F5	C22	1.333319
F6	C23	1.334131
F7	C24	1.335621
F8	C25	1.336016
O9	C19	1.429165
O9	C17	1.334676
O10	C17	1.206803
C11	C14	1.509722
C11	C15	1.507338
C11	C13	1.508325
C11	C12	1.511392
C12	C16	1.465021
C12	C13	1.514594
C12	H28	1.083423
C13	C17	1.477049
C13	H29	1.084663
C14	H32	1.087842
C14	H31	1.090910
C14	H30	1.091669
C15	H33	1.090215
C15	H34	1.091262
C15	H35	1.091341
C16	C18	1.329733
C16	H36	1.081388
C18	C20	1.494991
C19	H38	1.088904
C19	H37	1.088369
C19	C21	1.501075
C21	C23	1.386750
C21	C22	1.382547
C22	C25	1.383637
C23	C24	1.378308
C24	C26	1.386662
C25	C26	1.383703
C26	C27	1.495757
C27	H40	1.086124
C27	H39	1.090232
C27	H41	1.089453

Solvation input


CPCM Dielectric	-0.02632231Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.97860860	Eh
Nuclear Repulsion	2819.60230795	Eh
Electronic Energy	-4785.58091655	Eh
One Electron Energy	-8319.55724144	Eh
Two Electron Energy	3533.97632489	Eh
Potential Energy	-3925.77747343	Eh
Kinetic Energy	1959.79886483	Eh
Virial Ratio	2.00315325
Dispersion correction	-0.021136100	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.56903	-6.39992	1.16911
y	-24.99573	22.57831	-2.41743
z	-11.06863	10.37799	-0.69064
μ [Debye]			7.04760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.9786086	Eh
Final Single Point Energy	-1965.9997447
CPCM Dielectric	-0.02632231	Eh
Nuclear Repulsion	2819.60230795	Eh
Dispersion correction	-0.021136100	Eh

Report data

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