Tefluthrin_cis_CONF73_gas

Title:	Tefluthrin_cis_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407173
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_CONF73_gas
Cl	-4.917807	2.163270	0.514441
F	-4.273135	3.319226	-2.198385
F	-5.861591	1.881433	-2.336602
F	-3.928056	1.425114	-3.165793
F	3.243757	1.765109	0.114860
F	3.182071	-2.932851	0.047043
F	5.358493	-2.976226	1.591769
F	5.408896	1.720645	1.649622
O	0.807910	-0.632226	0.146246
O	-0.628666	-0.793457	-1.551850
C	-2.647470	-1.652078	0.687789
C	-2.817476	-0.165669	0.544354
C	-1.425208	-0.765184	0.718019
C	-2.931932	-2.573304	-0.472897
C	-3.047167	-2.244417	2.019149
C	-3.244424	0.441455	-0.718353
C	-0.419384	-0.736776	-0.368090
C	-4.128974	1.424913	-0.830254
C	1.889917	-0.564333	-0.784159
C	-4.548178	2.014877	-2.143129
C	3.146708	-0.581663	0.027553
C	3.749642	0.585384	0.465497
C	3.720076	-1.778011	0.432548
C	4.848870	-1.800402	1.226179
C	4.882020	0.560341	1.260815
C	5.461520	-0.633331	1.659341
C	6.686916	-0.691509	2.518510
H	-3.172545	0.345285	1.431533
H	-0.995938	-0.606930	1.700202
H	-4.001899	-2.781857	-0.515871
H	-2.628860	-2.181150	-1.438431
H	-2.415966	-3.523949	-0.330220
H	-2.491738	-3.163323	2.215530
H	-2.860893	-1.559904	2.847760
H	-4.110758	-2.488727	2.024384
H	-2.811054	0.065648	-1.634156
H	1.816921	0.345354	-1.381360
H	1.856742	-1.408023	-1.473999
H	7.454527	-1.314905	2.061147
H	7.110262	0.295306	2.679934
H	6.457187	-1.120611	3.494226

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	1.725002
F2	C20	1.334177
F3	C20	1.334276
F4	C20	1.333497
F5	C22	1.330645
F6	C23	1.331059
F7	C24	1.332642
F8	C25	1.332319
O9	C19	1.428636
O9	C17	1.334812
O10	C17	1.203453
C11	C12	1.502960
C11	C13	1.510437
C11	C14	1.508896
C11	C15	1.511007
C12	C16	1.464689
C12	H28	1.083621
C12	C13	1.525775
C13	H29	1.083513
C13	C17	1.480582
C14	H30	1.090949
C14	H31	1.085308
C14	H32	1.091010
C15	H34	1.090803
C15	H35	1.091302
C15	H33	1.091538
C16	H36	1.080618
C16	C18	1.327456
C18	C20	1.499143
C19	C21	1.496229
C19	H37	1.090646
C19	H38	1.090318
C21	C22	1.384674
C21	C23	1.387091
C22	C25	1.383993
C23	C24	1.380046
C24	C26	1.387452
C25	C26	1.385459
C26	C27	1.497715
C27	H39	1.089509
C27	H41	1.090379
C27	H40	1.085856

Total SCF energy

	Value	Units
Total Energy	-1965.97935011	Eh
Nuclear Repulsion	2691.77492089	Eh
Electronic Energy	-4657.75427101	Eh
One Electron Energy	-8063.39492905	Eh
Two Electron Energy	3405.64065804	Eh
Potential Energy	-3925.81664871	Eh
Kinetic Energy	1959.83729859	Eh
Virial Ratio	2.00313396
Dispersion correction	-0.018473299	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.99119	-1.83846	1.15273
y	-24.79222	23.76858	-1.02364
z	14.21802	-12.92910	1.28892
μ [Debye]			5.10764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97935011	Eh
Final Single Point Energy	-1965.99782341
Nuclear Repulsion	2691.77492089	Eh
Dispersion correction	-0.018473299	Eh

Report data

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