Tefluthrin_cis_CONF73_octanol

Title:	Tefluthrin_cis_CONF73_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/463961
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_CONF73_octanol
Cl	-4.903510	2.213809	0.522329
F	-4.288461	3.380522	-2.178879
F	-5.855122	1.921715	-2.328051
F	-3.917965	1.502531	-3.164605
F	2.953048	1.601417	0.334008
F	3.463869	-3.047651	-0.071323
F	5.667898	-2.932714	1.420646
F	5.161279	1.719210	1.821268
O	0.803395	-0.778930	0.155860
O	-0.619567	-0.792144	-1.558428
C	-2.682436	-1.623220	0.671158
C	-2.808283	-0.129158	0.538644
C	-1.435240	-0.771372	0.706681
C	-2.995095	-2.527126	-0.494598
C	-3.097344	-2.211590	1.998029
C	-3.231245	0.488364	-0.717254
C	-0.421047	-0.782492	-0.366936
C	-4.113732	1.474870	-0.826232
C	1.905082	-0.765325	-0.759347
C	-4.540288	2.067811	-2.130885
C	3.149274	-0.721085	0.069230
C	3.616766	0.473976	0.589599
C	3.869150	-1.861470	0.382536
C	5.013967	-1.800543	1.153096
C	4.762798	0.532383	1.358290
C	5.499249	-0.603578	1.654438
C	6.741626	-0.558372	2.486615
H	-3.138972	0.380775	1.435500
H	-1.013582	-0.630295	1.694528
H	-4.069181	-2.719300	-0.525553
H	-2.706174	-2.133911	-1.464883
H	-2.493871	-3.488049	-0.367355
H	-2.570210	-3.148889	2.186071
H	-2.887553	-1.538122	2.829787
H	-4.168044	-2.424279	2.002804
H	-2.812118	0.110566	-1.639222
H	1.845512	0.105344	-1.413891
H	1.885314	-1.651648	-1.393843
H	7.488595	-1.259875	2.119583
H	7.192276	0.430945	2.483229
H	6.523315	-0.820642	3.523137

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	1.728698
F2	C20	1.337509
F3	C20	1.337538
F4	C20	1.332443
F5	C22	1.333031
F6	C23	1.333141
F7	C24	1.334549
F8	C25	1.334801
O9	C19	1.432307
O9	C17	1.331385
O10	C17	1.207956
C11	C12	1.505197
C11	C13	1.510763
C11	C14	1.507909
C11	C15	1.509607
C12	C16	1.462023
C12	H28	1.083392
C12	C13	1.525097
C13	H29	1.083300
C13	C17	1.476944
C14	H31	1.086069
C14	H30	1.091581
C14	H32	1.091233
C15	H34	1.090593
C15	H35	1.091631
C15	H33	1.091677
C16	H36	1.080937
C16	C18	1.328102
C18	C20	1.495209
C19	C21	1.495497
C19	H37	1.090890
C19	H38	1.090204
C21	C22	1.384739
C21	C23	1.384507
C22	C25	1.381190
C23	C24	1.381333
C24	C26	1.385485
C25	C26	1.385811
C26	C27	1.496016
C27	H40	1.087127
C27	H41	1.091248
C27	H39	1.088477

Solvation input


CPCM Dielectric	-0.01943400Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1965.99365892	Eh
Nuclear Repulsion	2688.14758642	Eh
Electronic Energy	-4654.14124534	Eh
One Electron Energy	-8056.18523270	Eh
Two Electron Energy	3402.04398736	Eh
Potential Energy	-3925.80573709	Eh
Kinetic Energy	1959.81207817	Eh
Virial Ratio	2.00315417
Dispersion correction	-0.018491264	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.77168	-1.31130	1.46037
y	-24.47685	23.13975	-1.33710
z	13.84494	-12.17124	1.67370
μ [Debye]			6.58999

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1965.99365892	Eh
Final Single Point Energy	-1966.01215018
CPCM Dielectric	-0.019434	Eh
Nuclear Repulsion	2688.14758642	Eh
Dispersion correction	-0.018491264	Eh

Report data

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