Transfluthrin_CONF51_octanol

Title:	Transfluthrin_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464872
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF51_octanol
Cl	-1.373655	1.859838	-0.116514
Cl	-4.095070	2.820752	0.011620
F	1.126907	0.397213	2.064225
F	3.591749	-1.794536	-1.293552
F	4.891431	0.473972	-1.813965
F	2.406595	2.679589	1.509101
O	0.160276	-1.830727	0.571815
O	0.384086	-1.759357	-1.646050
C	-2.852897	-2.242618	-0.126093
C	-1.755471	-1.370187	-0.718199
C	-2.541851	-0.919637	0.490287
C	-2.512252	-3.500391	0.633672
C	-4.091809	-2.377195	-0.977782
C	-3.453855	0.239703	0.369605
C	-0.312355	-1.675840	-0.663369
C	-3.032931	1.471397	0.120886
C	1.564336	-2.023325	0.725564
C	2.318845	-0.764600	0.403368
C	2.045200	0.404763	1.097692
C	3.285381	-0.706723	-0.586968
C	3.959642	0.469678	-0.859646
C	2.708947	1.581911	0.814873
C	3.676387	1.627091	-0.167400
H	-2.022679	-0.907289	-1.661859
H	-2.007377	-0.960999	1.435509
H	-2.261448	-4.312215	-0.051478
H	-1.682366	-3.375039	1.325582
H	-3.375779	-3.821308	1.219264
H	-4.962392	-2.597122	-0.356514
H	-4.309077	-1.473404	-1.548148
H	-3.980603	-3.196155	-1.690505
H	-4.516512	0.086400	0.520482
H	1.912017	-2.864654	0.127547
H	1.700148	-2.289214	1.772887
H	4.202084	2.547598	-0.387328

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	C16	1.720594
Cl2	C16	1.720708
F3	C19	1.333231
F4	C20	1.332839
F5	C21	1.333782
F6	C22	1.333516
O7	C17	1.425523
O7	C15	1.331559
O8	C15	1.207339
C9	C13	1.509433
C9	C12	1.508401
C9	C10	1.521864
C9	C11	1.492298
C10	H24	1.084513
C10	C11	1.510572
C10	C15	1.476148
C11	C14	1.479995
C11	H25	1.086654
C12	H26	1.091509
C12	H27	1.087733
C12	H28	1.091597
C13	H30	1.090578
C13	H31	1.091346
C13	H29	1.091905
C14	H32	1.084207
C14	C16	1.325182
C17	C18	1.502492
C17	H34	1.089049
C17	H33	1.089193
C18	C20	1.385030
C18	C19	1.387219
C19	C22	1.380661
C20	C21	1.383076
C21	C23	1.378058
C22	C23	1.379435
C23	H35	1.082617

Solvation input


CPCM Dielectric	-0.02208819Eh
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	-2049.16426874	Eh
Nuclear Repulsion	2349.69513112	Eh
Electronic Energy	-4398.85939986	Eh
One Electron Energy	-7496.32832802	Eh
Two Electron Energy	3097.46892816	Eh
Potential Energy	-4092.71358160	Eh
Kinetic Energy	2043.54931286	Eh
Virial Ratio	2.00274765
Dispersion correction	-0.019456336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.90050	23.07990	-0.82060
y	-29.70692	28.69893	-1.00800
z	0.41664	0.78597	1.20260
μ [Debye]			4.50099

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16426874	Eh
Final Single Point Energy	-2049.18372507
CPCM Dielectric	-0.02208819	Eh
Nuclear Repulsion	2349.69513112	Eh
Dispersion correction	-0.019456336	Eh

Report data

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