Transfluthrin_CONF77_gas

Title:	Transfluthrin_CONF77_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403389
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_CONF77_gas
Cl	-5.628455	0.554805	1.060861
Cl	-6.266633	1.101921	-1.697798
F	3.172503	2.134900	-1.294004
F	3.156505	-1.201481	2.011897
F	5.556458	-2.054352	1.160053
F	5.573396	1.268720	-2.150154
O	0.769545	0.523001	0.036884
O	-0.651067	0.371640	1.763344
C	-2.023222	-1.571025	-0.362135
C	-1.381359	-0.201097	-0.440085
C	-2.833830	-0.343611	-0.052327
C	-1.697533	-2.504092	0.777814
C	-2.224268	-2.287808	-1.675674
C	-3.885166	0.147366	-0.951455
C	-0.420771	0.257915	0.590524
C	-5.092740	0.546771	-0.570949
C	1.797111	1.012257	0.894487
C	3.114529	0.503568	0.392893
C	3.749381	1.102976	-0.685007
C	3.739605	-0.581316	0.989515
C	4.973560	-1.027395	0.549090
C	4.981425	0.657685	-1.128424
C	5.601382	-0.411588	-0.513619
H	-1.160130	0.144803	-1.444128
H	-3.022532	-0.187444	1.003433
H	-1.594933	-1.990598	1.730992
H	-2.492619	-3.243506	0.885499
H	-0.769068	-3.043984	0.583096
H	-2.373174	-1.610373	-2.515735
H	-1.353560	-2.902518	-1.907697
H	-3.092913	-2.946128	-1.624109
H	-3.675811	0.194333	-2.013018
H	1.628876	0.696807	1.922373
H	1.778831	2.103497	0.880319
H	6.565009	-0.760638	-0.858978

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	1.717515
Cl2	C16	1.719304
F3	C19	1.329862
F4	C20	1.330367
F5	C21	1.329544
F6	C22	1.329558
O7	C17	1.425043
O7	C15	1.339268
O8	C15	1.200615
C9	C11	1.503200
C9	C12	1.508698
C9	C13	1.509828
C9	C10	1.514849
C10	C11	1.510079
C10	H24	1.084754
C10	C15	1.481748
C11	H25	1.083802
C11	C14	1.467923
C12	H28	1.091534
C12	H26	1.087544
C12	H27	1.091096
C13	H30	1.090796
C13	H29	1.089401
C13	H31	1.091141
C14	C16	1.327608
C14	H32	1.083029
C17	C18	1.498650
C17	H34	1.091485
C17	H33	1.088284
C18	C19	1.387154
C18	C20	1.386958
C19	C22	1.383053
C20	C21	1.384054
C21	C23	1.379394
C22	C23	1.380462
C23	H35	1.081520

Total SCF energy

	Value	Units
Total Energy	-2049.15203930	Eh
Nuclear Repulsion	2163.75169636	Eh
Electronic Energy	-4212.90373566	Eh
One Electron Energy	-7123.59162548	Eh
Two Electron Energy	2910.68788982	Eh
Potential Energy	-4092.73307135	Eh
Kinetic Energy	2043.58103205	Eh
Virial Ratio	2.00272610
Dispersion correction	-0.015947899	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.22048	10.07492	0.85444
y	-15.13165	14.64378	-0.48786
z	-1.63947	0.98360	-0.65587
μ [Debye]			3.00561

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1520393	Eh
Final Single Point Energy	-2049.16798719
Nuclear Repulsion	2163.75169636	Eh
Dispersion correction	-0.015947899	Eh

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