Transfluthrin_CONF36_gas

Title:	Transfluthrin_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403407
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_CONF36_gas
Cl	-3.853770	-1.187074	2.153605
Cl	-4.924318	1.423093	1.526889
F	4.354779	-1.338660	-0.906997
F	1.145560	2.100344	-0.949550
F	1.957596	2.877859	1.482013
F	5.195153	-0.514138	1.504624
O	0.804668	-0.144429	-2.420688
O	0.665218	-1.724592	-0.846800
C	-2.386796	-1.721958	-1.610412
C	-1.319607	-0.648743	-1.656729
C	-2.156165	-0.848906	-0.413208
C	-2.019352	-3.181456	-1.509318
C	-3.608834	-1.470440	-2.460856
C	-3.104444	0.204885	-0.010837
C	0.129435	-0.934341	-1.575322
C	-3.861181	0.151130	1.077549
C	2.218829	-0.150743	-2.321358
C	2.708007	0.337605	-0.982371
C	3.750628	-0.301756	-0.329917
C	2.131113	1.432063	-0.353537
C	2.555629	1.844071	0.896795
C	4.190908	0.124135	0.910434
C	3.591559	1.196312	1.537369
H	-1.563006	0.214756	-2.266160
H	-1.635805	-1.337562	0.404119
H	-1.766870	-3.586039	-2.491076
H	-1.178513	-3.362676	-0.845316
H	-2.873457	-3.744635	-1.130049
H	-3.833531	-0.410821	-2.579320
H	-3.473762	-1.892034	-3.457927
H	-4.485230	-1.942376	-2.014086
H	-3.191737	1.092045	-0.626257
H	2.557160	0.515865	-3.114823
H	2.617141	-1.144493	-2.526326
H	3.928688	1.524360	2.511070

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	1.717190
Cl2	C16	1.717573
F3	C19	1.331612
F4	C20	1.331595
F5	C21	1.329978
F6	C22	1.330023
O7	C17	1.417659
O7	C15	1.339606
O8	C15	1.200960
C9	C12	1.508433
C9	C13	1.509932
C9	C11	1.499569
C9	C10	1.514209
C10	C11	1.512031
C10	H24	1.084564
C10	C15	1.479161
C11	C14	1.473639
C11	H25	1.085165
C12	H27	1.086623
C12	H28	1.091105
C12	H26	1.091459
C13	H30	1.090934
C13	H31	1.091053
C13	H29	1.089640
C14	C16	1.326697
C14	H32	1.083243
C17	H34	1.090047
C17	H33	1.090147
C17	C18	1.506873
C18	C20	1.387832
C18	C19	1.386195
C19	C22	1.383366
C20	C21	1.383219
C21	C23	1.379521
C22	C23	1.379069
C23	H35	1.081372

Total SCF energy

	Value	Units
Total Energy	-2049.14901879	Eh
Nuclear Repulsion	2264.51126631	Eh
Electronic Energy	-4313.66028510	Eh
One Electron Energy	-7325.50477926	Eh
Two Electron Energy	3011.84449417	Eh
Potential Energy	-4092.73747235	Eh
Kinetic Energy	2043.58845356	Eh
Virial Ratio	2.00272098
Dispersion correction	-0.017485882	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.52207	13.52792	0.00584
y	-16.12701	16.31399	0.18698
z	-22.72939	21.75835	-0.97104
μ [Debye]			2.51357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14901879	Eh
Final Single Point Energy	-2049.16650467
Nuclear Repulsion	2264.51126631	Eh
Dispersion correction	-0.017485882	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License