Tefluthrin_cis_CONF13_water

Title:	Tefluthrin_cis_CONF13_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/415212
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_CONF13_water
Cl	-1.575886	1.101020	1.339243
F	-2.004281	3.261764	-0.728667
F	-1.596552	2.014177	-2.433824
F	-0.070430	2.361710	-0.955981
F	3.190889	-1.395225	-1.336244
F	0.958652	-0.633479	2.730193
F	1.455927	1.960846	2.518150
F	3.742977	1.190119	-1.514246
O	0.264634	-2.735267	0.923523
O	-0.068740	-1.884688	-1.114860
C	-3.063975	-2.628473	-0.684512
C	-2.878461	-1.271064	-0.103051
C	-1.933993	-2.404270	0.301445
C	-2.806284	-2.888716	-2.147146
C	-4.209853	-3.447309	-0.137668
C	-2.388651	-0.128830	-0.897507
C	-0.514078	-2.312943	-0.075877
C	-1.842219	0.952817	-0.358871
C	1.675931	-2.558182	0.788961
C	-1.379914	2.148527	-1.127379
C	2.042960	-1.104587	0.698077
C	2.758356	-0.586493	-0.367358
C	1.637020	-0.201809	1.666270
C	1.902672	1.148503	1.557416
C	3.040851	0.761497	-0.461462
C	2.608862	1.672564	0.488036
C	2.900415	3.134590	0.365118
H	-3.553953	-0.988544	0.699090
H	-2.102032	-2.797156	1.296702
H	-2.009417	-2.290830	-2.580075
H	-2.554115	-3.938458	-2.303380
H	-3.716369	-2.682753	-2.713052
H	-5.126820	-3.235149	-0.689863
H	-4.001687	-4.514065	-0.232904
H	-4.397234	-3.234830	0.915226
H	-2.510020	-0.157229	-1.973646
H	2.052358	-3.116330	-0.067313
H	2.099638	-3.009033	1.684343
H	2.873457	3.459614	-0.672663
H	2.181264	3.733496	0.917957
H	3.892090	3.364194	0.757130

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	1.725250
F2	C20	1.337199
F3	C20	1.331082
F4	C20	1.337749
F5	C22	1.334119
F6	C23	1.333587
F7	C24	1.335100
F8	C25	1.336058
O9	C17	1.335496
O9	C19	1.428715
O10	C17	1.208807
C11	C14	1.507790
C11	C15	1.510817
C11	C13	1.516324
C11	C12	1.488312
C12	H28	1.086065
C12	C16	1.475050
C12	C13	1.529638
C13	C17	1.472030
C13	H29	1.083113
C14	H30	1.086228
C14	H31	1.090851
C14	H32	1.091295
C15	H34	1.091041
C15	H35	1.090342
C15	H33	1.091219
C16	H36	1.083334
C16	C18	1.326151
C18	C20	1.494675
C19	H38	1.088349
C19	H37	1.089234
C19	C21	1.501968
C21	C22	1.383967
C21	C23	1.384627
C22	C25	1.380484
C23	C24	1.380494
C24	C26	1.384528
C25	C26	1.384992
C26	C27	1.495872
C27	H39	1.087822
C27	H40	1.086967
C27	H41	1.090784

Solvation input


CPCM Dielectric	-0.02501149Eh
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	-1965.97664571	Eh
Nuclear Repulsion	3067.31591038	Eh
Electronic Energy	-5033.29255609	Eh
One Electron Energy	-8816.42721769	Eh
Two Electron Energy	3783.13466159	Eh
Potential Energy	-3925.81059782	Eh
Kinetic Energy	1959.83395211	Eh
Virial Ratio	2.00313429
Dispersion correction	-0.024742019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.08236	18.07063	-1.01173
y	-27.80986	26.42772	-1.38214
z	-4.87172	5.44376	0.57205
μ [Debye]			4.59014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97664571	Eh
Final Single Point Energy	-1966.00138773
CPCM Dielectric	-0.02501149	Eh
Nuclear Repulsion	3067.31591038	Eh
Dispersion correction	-0.024742019	Eh

Report data

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