Tefluthrin_cis_CONF11_water

Title:	Tefluthrin_cis_CONF11_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463967
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_CONF11_water
Cl	-1.545872	1.076402	1.314111
F	-1.969937	3.241925	-0.744494
F	-1.655718	1.979830	-2.459861
F	-0.073988	2.282179	-1.033379
F	3.087720	-1.325989	-1.393579
F	0.992562	-0.629189	2.755885
F	1.533200	1.961786	2.591907
F	3.691474	1.249831	-1.520320
O	0.244231	-2.707266	0.922547
O	-0.119604	-1.873741	-1.116832
C	-3.101680	-2.642528	-0.652858
C	-2.922623	-1.279191	-0.084755
C	-1.965260	-2.400013	0.322437
C	-2.852156	-2.913550	-2.115078
C	-4.237787	-3.464999	-0.091566
C	-2.445228	-0.142649	-0.894926
C	-0.549895	-2.297721	-0.069813
C	-1.864785	0.929998	-0.375106
C	1.651924	-2.524680	0.763818
C	-1.394126	2.109941	-1.161200
C	2.018974	-1.070102	0.687188
C	2.707484	-0.536178	-0.388123
C	1.654675	-0.184280	1.687041
C	1.948660	1.162153	1.606646
C	3.020333	0.807129	-0.453206
C	2.653877	1.697647	0.542384
C	2.975985	3.156156	0.457984
H	-3.593645	-0.992331	0.719642
H	-2.120188	-2.786285	1.322406
H	-2.068939	-2.307003	-2.560868
H	-2.584154	-3.960705	-2.263547
H	-3.770397	-2.728093	-2.675124
H	-5.161966	-3.253637	-0.631907
H	-4.029274	-4.531382	-0.191062
H	-4.412416	-3.254394	0.963925
H	-2.598748	-0.171013	-1.967055
H	2.014112	-3.070949	-0.105998
H	2.093632	-2.984920	1.645339
H	3.932121	3.325249	-0.032285
H	2.212445	3.687130	-0.112057
H	3.027401	3.610821	1.444236

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	1.725281
F2	C20	1.336634
F3	C20	1.331120
F4	C20	1.337448
F5	C22	1.333913
F6	C23	1.333704
F7	C24	1.335200
F8	C25	1.336094
O9	C17	1.335343
O9	C19	1.428332
O10	C17	1.208784
C11	C14	1.507913
C11	C15	1.510711
C11	C13	1.517058
C11	C12	1.487780
C12	H28	1.086100
C12	C16	1.475131
C12	C13	1.529245
C13	C17	1.472271
C13	H29	1.083119
C14	H30	1.086304
C14	H31	1.091055
C14	H32	1.091427
C15	H34	1.091123
C15	H35	1.090372
C15	H33	1.091215
C16	H36	1.083436
C16	C18	1.325782
C18	C20	1.493897
C19	H38	1.088120
C19	C21	1.502130
C19	H37	1.089114
C21	C22	1.383985
C21	C23	1.384594
C22	C25	1.380791
C23	C24	1.380497
C24	C26	1.384463
C25	C26	1.385104
C26	C27	1.496037
C27	H41	1.087224
C27	H40	1.090813
C27	H39	1.087728

Solvation input


CPCM Dielectric	-0.02509379Eh
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	-1965.97692352	Eh
Nuclear Repulsion	3065.37136758	Eh
Electronic Energy	-5031.34829109	Eh
One Electron Energy	-8812.55359921	Eh
Two Electron Energy	3781.20530812	Eh
Potential Energy	-3925.81368021	Eh
Kinetic Energy	1959.83675669	Eh
Virial Ratio	2.00313300
Dispersion correction	-0.024677167	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.17347	18.15055	-1.02292
y	-27.80182	26.43218	-1.36964
z	-4.29171	4.89369	0.60198
μ [Debye]			4.60667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97692352	Eh
Final Single Point Energy	-1966.00160068
CPCM Dielectric	-0.02509379	Eh
Nuclear Repulsion	3065.37136758	Eh
Dispersion correction	-0.024677167	Eh

Report data

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