Tefluthrin_cis_CONF14_gas

Title:	Tefluthrin_cis_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/408440
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_gas
Cl	-5.507437	0.557247	0.034593
F	-4.747178	3.370271	-0.689968
F	-2.945595	3.434659	0.485338
F	-4.854257	3.142447	1.441751
F	3.092485	1.183158	1.465785
F	2.631462	-3.373385	0.416990
F	4.355563	-3.091107	-1.592007
F	4.831408	1.457460	-0.534554
O	0.545076	-1.733684	1.646181
O	0.148299	0.283400	0.774883
C	-1.864767	-1.393913	-0.971148
C	-2.691148	-0.751937	0.109146
C	-1.426226	-1.509576	0.472863
C	-1.097858	-0.542711	-1.952494
C	-2.415982	-2.657438	-1.586632
C	-2.822490	0.705597	0.235240
C	-0.192396	-0.855326	0.959531
C	-3.984657	1.349030	0.217951
C	1.813035	-1.292167	2.117577
C	-4.128918	2.834437	0.364309
C	2.798032	-1.105077	0.998808
C	3.381233	0.121565	0.721894
C	3.155651	-2.171099	0.188183
C	4.054851	-2.023290	-0.851804
C	4.286769	0.261988	-0.312791
C	4.645764	-0.800490	-1.127577
C	5.635059	-0.611904	-2.236397
H	-3.592329	-1.296650	0.366978
H	-1.600195	-2.478438	0.925952
H	-1.749459	-0.271177	-2.784038
H	-0.701166	0.375499	-1.529372
H	-0.258142	-1.106705	-2.362004
H	-3.085563	-2.418919	-2.414247
H	-1.609647	-3.280752	-1.976583
H	-2.978039	-3.253434	-0.867033
H	-1.923654	1.296810	0.346514
H	2.147362	-2.081686	2.789199
H	1.712769	-0.376106	2.698774
H	5.784191	-1.527659	-2.800513
H	5.302054	0.158600	-2.930977
H	6.603153	-0.300247	-1.844534

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	1.726094
F2	C20	1.334490
F3	C20	1.332354
F4	C20	1.334866
F5	C22	1.328055
F6	C23	1.331397
F7	C24	1.333627
F8	C25	1.332278
O9	C17	1.336737
O9	C19	1.422980
O10	C17	1.202857
C11	C14	1.508554
C11	C15	1.509687
C11	C12	1.504019
C11	C13	1.513560
C12	H28	1.084120
C12	C13	1.518662
C12	C16	1.468862
C13	H29	1.083627
C13	C17	1.478927
C14	H32	1.091289
C14	H30	1.090770
C14	H31	1.086051
C15	H35	1.090386
C15	H33	1.090952
C15	H34	1.091219
C16	H36	1.081583
C16	C18	1.328509
C18	C20	1.499555
C19	H37	1.089124
C19	C21	1.502287
C19	H38	1.089500
C21	C23	1.386148
C21	C22	1.386166
C22	C25	1.382131
C23	C24	1.382744
C24	C26	1.385810
C25	C26	1.386223
C26	C27	1.497916
C27	H41	1.089905
C27	H40	1.089500
C27	H39	1.085852

Total SCF energy

	Value	Units
Total Energy	-1965.97757792	Eh
Nuclear Repulsion	2781.32179042	Eh
Electronic Energy	-4747.29936834	Eh
One Electron Energy	-8242.76896903	Eh
Two Electron Energy	3495.46960069	Eh
Potential Energy	-3925.81176917	Eh
Kinetic Energy	1959.83419125	Eh
Virial Ratio	2.00313465
Dispersion correction	-0.020021960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.33564	-8.36674	0.96890
y	-21.60756	20.14520	-1.46236
z	-12.73193	12.39954	-0.33238
μ [Debye]			4.53820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97757792	Eh
Final Single Point Energy	-1965.99759988
Nuclear Repulsion	2781.32179042	Eh
Dispersion correction	-0.020021960	Eh

Report data

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