Transfluthrin_CONF88_water

Title:	Transfluthrin_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407404
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF88_water
Cl	-3.798132	2.387883	0.601703
Cl	-6.143744	1.013314	-0.360947
F	1.619796	1.710604	0.669204
F	3.568100	-1.468514	-2.194409
F	5.395863	-2.024273	-0.322777
F	3.452730	1.136018	2.547483
O	0.171124	0.143438	-1.344070
O	0.543830	-2.035661	-1.660219
C	-1.758623	-1.532283	0.738584
C	-1.535149	-1.369514	-0.743400
C	-2.308222	-0.322730	0.016026
C	-0.610146	-1.296354	1.687570
C	-2.687357	-2.635091	1.180472
C	-3.745327	-0.174535	-0.242568
C	-0.174929	-1.138671	-1.287833
C	-4.454237	0.927415	-0.033241
C	1.479090	0.462113	-1.825618
C	2.532610	0.130829	-0.807954
C	2.542609	0.781759	0.416975
C	3.515473	-0.819055	-1.032455
C	4.466739	-1.103219	-0.068469
C	3.486344	0.490846	1.381735
C	4.462224	-0.454610	1.146633
H	-2.110012	-2.048062	-1.366530
H	-1.777656	0.597878	0.227206
H	-0.989301	-1.110821	2.693835
H	0.038970	-2.172594	1.735241
H	0.002165	-0.438517	1.411006
H	-3.464889	-2.853472	0.449913
H	-2.125494	-3.556012	1.344758
H	-3.173127	-2.372408	2.121871
H	-4.278993	-1.029665	-0.640723
H	1.455521	1.533664	-2.013672
H	1.670578	-0.031422	-2.776846
H	5.206896	-0.681983	1.898343

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	1.722380
Cl2	C16	1.723138
F3	C19	1.333400
F4	C20	1.332180
F5	C21	1.332773
F6	C22	1.332796
O7	C17	1.429761
O7	C15	1.329180
O8	C15	1.208254
C9	C13	1.507978
C9	C10	1.507551
C9	C12	1.508389
C9	C11	1.512338
C10	C15	1.483204
C10	H24	1.085903
C10	C11	1.506694
C11	H25	1.083336
C11	C14	1.467686
C12	H28	1.089631
C12	H26	1.091215
C12	H27	1.091522
C13	H30	1.091227
C13	H31	1.091424
C13	H29	1.089019
C14	H32	1.083778
C14	C16	1.326901
C17	H34	1.088613
C17	C18	1.501763
C17	H33	1.088183
C18	C19	1.387177
C18	C20	1.385171
C19	C22	1.380590
C20	C21	1.383808
C21	C23	1.377384
C22	C23	1.378950
C23	H35	1.082267

Solvation input


CPCM Dielectric	-0.02731729Eh
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	-2049.15482180	Eh
Nuclear Repulsion	2268.95209915	Eh
Electronic Energy	-4318.10692095	Eh
One Electron Energy	-7334.17270560	Eh
Two Electron Energy	3016.06578465	Eh
Potential Energy	-4092.69534284	Eh
Kinetic Energy	2043.54052104	Eh
Virial Ratio	2.00274734
Dispersion correction	-0.018563128	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32355	8.58831	0.26476
y	-16.84718	16.85169	0.00451
z	3.94956	-3.53794	0.41161
μ [Debye]			1.24404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1548218	Eh
Final Single Point Energy	-2049.17338493
CPCM Dielectric	-0.02731729	Eh
Nuclear Repulsion	2268.95209915	Eh
Dispersion correction	-0.018563128	Eh

Report data

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