Transfluthrin_CONF82_water

Title:	Transfluthrin_CONF82_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464953
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_CONF82_water
Cl	-2.323105	0.622345	2.343688
Cl	-4.991043	1.456064	1.637585
F	2.808207	2.387518	-1.160804
F	2.299040	-2.144450	0.008601
F	3.645104	-1.705635	2.269418
F	4.162137	2.814567	1.086977
O	0.388920	-0.282520	-1.532012
O	-0.253600	-0.247339	-3.668297
C	-2.359305	-1.868751	-1.410669
C	-1.902092	-0.551814	-2.000316
C	-2.256099	-0.649742	-0.532855
C	-1.362982	-2.978096	-1.177008
C	-3.707808	-2.371726	-1.861766
C	-3.442427	0.064659	-0.048138
C	-0.522637	-0.347204	-2.493051
C	-3.558839	0.634694	1.144567
C	1.762743	-0.155984	-1.915962
C	2.530706	0.100994	-0.657033
C	3.011433	1.360485	-0.336698
C	2.757037	-0.916949	0.257408
C	3.450463	-0.690354	1.429157
C	3.710445	1.586139	0.834938
C	3.934510	0.565587	1.732877
H	-2.633790	-0.074956	-2.643814
H	-1.415672	-0.662829	0.150262
H	-1.128136	-3.488603	-2.112962
H	-0.429422	-2.634624	-0.735009
H	-1.789488	-3.717814	-0.497302
H	-4.401944	-1.570453	-2.111753
H	-3.594575	-2.992958	-2.751982
H	-4.166707	-2.986648	-1.085424
H	-4.293769	0.149362	-0.713101
H	1.892035	0.660170	-2.624697
H	2.102118	-1.072957	-2.400524
H	4.477262	0.744023	2.652311

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	1.721941
Cl2	C16	1.723057
F3	C19	1.332384
F4	C20	1.333576
F5	C21	1.332186
F6	C22	1.332886
O7	C15	1.326166
O7	C17	1.432068
O8	C15	1.209776
C9	C12	1.509272
C9	C13	1.508288
C9	C11	1.505720
C9	C10	1.513622
C10	C15	1.479037
C10	C11	1.512730
C10	H24	1.084834
C11	H25	1.083115
C11	C14	1.467206
C12	H28	1.091371
C12	H26	1.091687
C12	H27	1.088518
C13	H30	1.091437
C13	H29	1.089200
C13	H31	1.091524
C14	C16	1.327041
C14	H32	1.083574
C17	H33	1.088636
C17	C18	1.496899
C17	H34	1.091245
C18	C19	1.385652
C18	C20	1.386952
C19	C22	1.382848
C20	C21	1.380283
C21	C23	1.379832
C22	C23	1.377689
C23	H35	1.082487

Solvation input


CPCM Dielectric	-0.02562067Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15514826	Eh
Nuclear Repulsion	2254.92122689	Eh
Electronic Energy	-4304.07637515	Eh
One Electron Energy	-7305.61647916	Eh
Two Electron Energy	3001.54010401	Eh
Potential Energy	-4092.69561380	Eh
Kinetic Energy	2043.54046554	Eh
Virial Ratio	2.00274753
Dispersion correction	-0.017205045	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.54163	16.73394	0.19231
y	-20.58652	19.69355	-0.89296
z	-21.42176	21.65100	0.22924
μ [Debye]			2.39378

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15514826	Eh
Final Single Point Energy	-2049.1723533
CPCM Dielectric	-0.02562067	Eh
Nuclear Repulsion	2254.92122689	Eh
Dispersion correction	-0.017205045	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License