Transfluthrin_CONF15_gas

Title:	Transfluthrin_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443525
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_CONF15_gas
Cl	-5.710132	0.749784	0.590579
Cl	-6.167523	-0.037863	-2.147678
F	4.013507	2.543511	-1.041717
F	2.313251	-1.207523	1.228521
F	4.610445	-2.521143	0.767023
F	6.311262	1.237482	-1.471021
O	0.760308	0.670966	-0.223078
O	-0.640316	1.218263	1.437255
C	-1.949164	-1.492844	0.496913
C	-1.330417	-0.327612	-0.250214
C	-2.794452	-0.308986	0.121111
C	-1.648844	-1.709883	1.960223
C	-2.081077	-2.783810	-0.274843
C	-3.805012	-0.372856	-0.942908
C	-0.406881	0.606269	0.431119
C	-5.056601	0.056784	-0.838557
C	1.811940	1.415592	0.380081
C	3.100177	0.699755	0.102075
C	4.142030	1.298029	-0.587936
C	3.285272	-0.601498	0.550813
C	4.467885	-1.277147	0.319274
C	5.331358	0.624900	-0.813495
C	5.502070	-0.667260	-0.364062
H	-1.082986	-0.528010	-1.287027
H	-3.034808	0.349790	0.947843
H	-1.638967	-0.787040	2.534215
H	-2.406915	-2.362830	2.395186
H	-0.680215	-2.196918	2.086893
H	-2.925163	-3.366488	0.097327
H	-2.230862	-2.633837	-1.343431
H	-1.180455	-3.387452	-0.154386
H	-3.519387	-0.794365	-1.898968
H	1.653510	1.509035	1.455800
H	1.825604	2.422965	-0.035210
H	6.430347	-1.193496	-0.540115

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	1.717493
Cl2	C16	1.719565
F3	C19	1.331789
F4	C20	1.330932
F5	C21	1.329785
F6	C22	1.329590
O7	C17	1.422743
O7	C15	1.339586
O8	C15	1.200557
C9	C12	1.509495
C9	C13	1.509835
C9	C10	1.516183
C9	C11	1.502418
C10	C11	1.510506
C10	H24	1.084603
C10	C15	1.479617
C11	H25	1.084086
C11	C14	1.468825
C12	H28	1.091554
C12	H26	1.086832
C12	H27	1.090965
C13	H29	1.091103
C13	H31	1.090877
C13	H30	1.089407
C14	C16	1.327386
C14	H32	1.083191
C17	C18	1.499755
C17	H33	1.091331
C17	H34	1.089703
C18	C19	1.385462
C18	C20	1.388843
C19	C22	1.385092
C20	C21	1.381552
C21	C23	1.381466
C22	C23	1.378699
C23	H35	1.081488

Total SCF energy

	Value	Units
Total Energy	-2049.15182053	Eh
Nuclear Repulsion	2179.25398003	Eh
Electronic Energy	-4228.40580056	Eh
One Electron Energy	-7154.60090109	Eh
Two Electron Energy	2926.19510053	Eh
Potential Energy	-4092.72725649	Eh
Kinetic Energy	2043.57543597	Eh
Virial Ratio	2.00272874
Dispersion correction	-0.016428437	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.31787	9.18793	0.87006
y	-12.94831	12.22419	-0.72412
z	7.08116	-7.36603	-0.28487
μ [Debye]			2.96696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15182053	Eh
Final Single Point Energy	-2049.16824896
Nuclear Repulsion	2179.25398003	Eh
Dispersion correction	-0.016428437	Eh

Report data

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