Transfluthrin_CONF59_gas

Title:	Transfluthrin_CONF59_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403399
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_CONF59_gas
Cl	-1.572262	1.852418	0.324090
Cl	-4.117059	2.879982	-0.574703
F	1.105749	0.658377	1.391993
F	4.040783	-1.992444	-1.144375
F	5.492300	0.185603	-1.726092
F	2.530950	2.843012	0.760172
O	0.383298	-1.718669	-0.083421
O	-0.623533	-2.098770	1.886271
C	-3.219560	-2.175116	0.148973
C	-1.911222	-1.418823	-0.009806
C	-3.064597	-0.826303	0.767443
C	-3.318707	-3.384039	1.045997
C	-4.045453	-2.296488	-1.109868
C	-3.787785	0.352739	0.241782
C	-0.683218	-1.785975	0.728548
C	-3.229486	1.536120	0.025457
C	1.677674	-1.913009	0.474357
C	2.525388	-0.720819	0.133229
C	2.173100	0.534430	0.608726
C	3.655402	-0.811527	-0.663262
C	4.406842	0.311707	-0.968658
C	2.910551	1.658293	0.292063
C	4.037252	1.554230	-0.499336
H	-1.733736	-1.009583	-0.997401
H	-2.916270	-0.825461	1.844746
H	-2.760379	-3.272599	1.971419
H	-4.364228	-3.560760	1.304905
H	-2.951793	-4.276552	0.536101
H	-5.103373	-2.411532	-0.864930
H	-3.948038	-1.428360	-1.762228
H	-3.743981	-3.174973	-1.681888
H	-4.849155	0.259388	0.042534
H	2.098216	-2.822246	0.047424
H	1.619875	-2.047835	1.555213
H	4.621333	2.430758	-0.744277

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	1.713364
Cl2	C16	1.718704
F3	C19	1.329702
F4	C20	1.332124
F5	C21	1.329597
F6	C22	1.329204
O7	C17	1.422777
O7	C15	1.342118
O8	C15	1.200719
C9	C13	1.510467
C9	C12	1.508634
C9	C11	1.491917
C9	C10	1.519519
C10	H24	1.083662
C10	C11	1.511777
C10	C15	1.479176
C11	H25	1.087466
C11	C14	1.479683
C12	H28	1.091421
C12	H26	1.086533
C12	H27	1.091503
C13	H30	1.090280
C13	H31	1.090792
C13	H29	1.091982
C14	H32	1.083937
C14	C16	1.326230
C17	C18	1.502100
C17	H34	1.090765
C17	H33	1.088962
C18	C19	1.387752
C18	C20	1.385481
C19	C22	1.381006
C20	C21	1.385490
C21	C23	1.378667
C22	C23	1.380796
C23	H35	1.081410

Total SCF energy

	Value	Units
Total Energy	-2049.14907049	Eh
Nuclear Repulsion	2302.24025954	Eh
Electronic Energy	-4351.38933003	Eh
One Electron Energy	-7401.00733821	Eh
Two Electron Energy	3049.61800818	Eh
Potential Energy	-4092.73388722	Eh
Kinetic Energy	2043.58481673	Eh
Virial Ratio	2.00272279
Dispersion correction	-0.018107675	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.08795	26.83744	-0.25051
y	-28.80031	28.31708	-0.48323
z	1.91022	-2.35373	-0.44351
μ [Debye]			1.78463

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14907049	Eh
Final Single Point Energy	-2049.16717817
Nuclear Repulsion	2302.24025954	Eh
Dispersion correction	-0.018107675	Eh

Report data

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