Transfluthrin_CONF87_gas

Title:	Transfluthrin_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407522
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_CONF87_gas
Cl	-4.307830	0.293857	1.809197
Cl	-6.332959	-0.006125	-0.224166
F	3.541185	1.487956	-2.002235
F	1.576823	0.394936	2.128901
F	3.609998	-1.284344	2.645130
F	5.552050	-0.197000	-1.483221
O	0.119384	1.147598	-0.389436
O	0.642017	0.733246	-2.525251
C	-1.444799	-1.563259	-0.956817
C	-1.332461	-0.223678	-1.648297
C	-2.285610	-0.401155	-0.492279
C	-0.339386	-2.034191	-0.043110
C	-2.073520	-2.683179	-1.749265
C	-3.732246	-0.343508	-0.741799
C	-0.093139	0.590523	-1.588506
C	-4.658934	-0.056667	0.164219
C	1.324169	1.885929	-0.217412
C	2.490840	0.974408	0.043583
C	3.525271	0.806243	-0.865287
C	2.547963	0.251336	1.228021
C	3.591246	-0.612736	1.497371
C	4.573859	-0.059011	-0.593939
C	4.613901	-0.774475	0.583937
H	-1.768080	-0.196413	-2.641570
H	-1.967950	0.034869	0.446831
H	0.018094	-1.255474	0.626064
H	-0.697364	-2.854910	0.580269
H	0.509984	-2.404128	-0.620808
H	-2.559758	-3.398981	-1.084561
H	-2.819838	-2.336270	-2.462954
H	-1.309992	-3.218216	-2.315854
H	-4.088257	-0.546145	-1.744589
H	1.143896	2.524126	0.646075
H	1.516613	2.526211	-1.076800
H	5.434691	-1.447955	0.789697

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	1.718166
Cl2	C16	1.719232
F3	C19	1.325759
F4	C20	1.332411
F5	C21	1.329947
F6	C22	1.329181
O7	C17	1.423458
O7	C15	1.339129
O8	C15	1.199298
C9	C11	1.507728
C9	C12	1.509495
C9	C13	1.509134
C9	C10	1.511702
C10	C11	1.508764
C10	C15	1.484054
C10	H24	1.084942
C11	C14	1.469129
C11	H25	1.083029
C12	H26	1.087192
C12	H27	1.091022
C12	H28	1.091796
C13	H29	1.091161
C13	H31	1.090992
C13	H30	1.089352
C14	C16	1.327365
C14	H32	1.083233
C17	C18	1.503366
C17	H33	1.088762
C17	H34	1.088827
C18	C19	1.387217
C18	C20	1.388881
C19	C22	1.386301
C20	C21	1.381162
C21	C23	1.380704
C22	C23	1.378725
C23	H35	1.081484

Total SCF energy

	Value	Units
Total Energy	-2049.14889327	Eh
Nuclear Repulsion	2261.14715466	Eh
Electronic Energy	-4310.29604793	Eh
One Electron Energy	-7318.41981275	Eh
Two Electron Energy	3008.12376482	Eh
Potential Energy	-4092.72438803	Eh
Kinetic Energy	2043.57549476	Eh
Virial Ratio	2.00272728
Dispersion correction	-0.018461984	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.85625	5.14498	0.28873
y	-12.31897	11.95221	-0.36676
z	-11.15383	11.39876	0.24494
μ [Debye]			1.33987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14889327	Eh
Final Single Point Energy	-2049.16735526
Nuclear Repulsion	2261.14715466	Eh
Dispersion correction	-0.018461984	Eh

Report data

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