Tefluthrin_cis_CONF85_gas

Title:	Tefluthrin_cis_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463947
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_CONF85_gas
Cl	-2.578091	1.457732	2.057660
F	-1.280217	2.160139	-1.531421
F	-0.682671	3.010189	0.355051
F	-2.688919	3.285892	-0.357386
F	2.380946	-1.471274	2.054176
F	2.198519	-0.842434	-2.597218
F	2.525873	1.779147	-2.246521
F	2.736271	1.147251	2.399754
O	0.665969	-2.984392	0.152149
O	-0.323361	-1.999636	-1.589002
C	-3.009385	-2.496500	-0.162467
C	-2.450579	-1.300365	0.557037
C	-1.601458	-2.564690	0.359855
C	-3.324930	-2.455895	-1.638241
C	-4.012187	-3.316313	0.618467
C	-2.091078	-0.054051	-0.125864
C	-0.393039	-2.482612	-0.490344
C	-2.103225	1.154201	0.427049
C	1.945456	-2.700886	-0.416509
C	-1.688850	2.406454	-0.287644
C	2.254859	-1.237454	-0.276835
C	2.409669	-0.680043	0.983310
C	2.310590	-0.374057	-1.360366
C	2.490145	0.984544	-1.177718
C	2.594271	0.678069	1.160053
C	2.633079	1.547230	0.081129
C	2.818802	3.024506	0.238521
H	-2.786931	-1.171576	1.578813
H	-1.455389	-3.141048	1.265907
H	-2.636322	-1.863384	-2.230465
H	-3.313781	-3.467314	-2.046972
H	-4.329371	-2.054854	-1.781126
H	-3.786845	-3.337644	1.685396
H	-5.016786	-2.908097	0.499972
H	-4.025852	-4.347553	0.262199
H	-1.767682	-0.115072	-1.155756
H	1.993704	-3.016552	-1.457809
H	2.645976	-3.306625	0.155147
H	1.929109	3.560559	-0.088633
H	3.009165	3.295878	1.272288
H	3.655041	3.379794	-0.361884

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	1.725260
F2	C20	1.332154
F3	C20	1.337890
F4	C20	1.333572
F5	C22	1.331775
F6	C23	1.327305
F7	C24	1.332295
F8	C25	1.333100
O9	C19	1.428578
O9	C17	1.336442
O10	C17	1.202152
C11	C13	1.503239
C11	C14	1.509678
C11	C15	1.512469
C11	C12	1.503559
C12	C16	1.465910
C12	H28	1.083395
C12	C13	1.535710
C13	H29	1.083723
C13	C17	1.479815
C14	H30	1.084426
C14	H31	1.090942
C14	H32	1.090941
C15	H33	1.090675
C15	H34	1.090826
C15	H35	1.091132
C16	C18	1.328809
C16	H36	1.081197
C18	C20	1.500210
C19	C21	1.502289
C19	H37	1.089164
C19	H38	1.088319
C21	C23	1.386578
C21	C22	1.386592
C22	C25	1.381949
C23	C24	1.382533
C24	C26	1.386269
C25	C26	1.386010
C26	C27	1.497201
C27	H40	1.085613
C27	H41	1.089042
C27	H39	1.089007

Total SCF energy

	Value	Units
Total Energy	-1965.97618761	Eh
Nuclear Repulsion	2994.01724411	Eh
Electronic Energy	-4959.99343172	Eh
One Electron Energy	-8668.41097771	Eh
Two Electron Energy	3708.41754600	Eh
Potential Energy	-3925.81243673	Eh
Kinetic Energy	1959.83624913	Eh
Virial Ratio	2.00313288
Dispersion correction	-0.022614284	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.01803	15.79481	-0.22323
y	-27.87317	26.74339	-1.12978
z	-3.16409	3.50703	0.34294
μ [Debye]			3.05422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.97618761	Eh
Final Single Point Energy	-1965.99880189
Nuclear Repulsion	2994.01724411	Eh
Dispersion correction	-0.022614284	Eh

Report data

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