Transfluthrin_CONF63_gas

Title:	Transfluthrin_CONF63_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414355
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_CONF63_gas
Cl	-1.708249	-0.830617	1.865119
Cl	-4.408887	-0.277370	2.722548
F	3.745385	1.414837	-2.085411
F	1.397740	-1.037214	1.159360
F	2.700577	0.296770	3.103921
F	5.059028	2.719931	-0.144956
O	0.420904	-0.203224	-1.484089
O	-0.276591	-2.289183	-1.913143
C	-3.068418	-0.922410	-2.261966
C	-1.862550	-0.572255	-1.406914
C	-2.946689	-1.487539	-0.886745
C	-2.942038	-1.847792	-3.446937
C	-4.037905	0.212925	-2.492421
C	-3.815242	-1.046278	0.227105
C	-0.519762	-1.145434	-1.637637
C	-3.368080	-0.756034	1.442047
C	1.784402	-0.601941	-1.562392
C	2.538665	0.152728	-0.508497
C	3.477681	1.123538	-0.814523
C	2.289839	-0.106300	0.832160
C	2.960354	0.573295	1.830522
C	4.156592	1.801187	0.184799
C	3.901339	1.532913	1.512442
H	-1.856455	0.437928	-1.014692
H	-2.655071	-2.534349	-0.844260
H	-2.557107	-1.312872	-4.316961
H	-2.287370	-2.694272	-3.257849
H	-3.926278	-2.238449	-3.711543
H	-4.103878	0.886925	-1.637950
H	-3.735727	0.804703	-3.357589
H	-5.040417	-0.171309	-2.691437
H	-4.884201	-0.984805	0.058809
H	2.167049	-0.376044	-2.557421
H	1.884666	-1.677285	-1.409146
H	4.430058	2.063758	2.292325

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	1.714524
Cl2	C16	1.718162
F3	C19	1.331044
F4	C20	1.330226
F5	C21	1.328719
F6	C22	1.329368
O7	C17	1.422756
O7	C15	1.340220
O8	C15	1.201332
C9	C10	1.519158
C9	C13	1.510629
C9	C11	1.491785
C9	C12	1.508794
C10	H24	1.083672
C10	C11	1.511184
C10	C15	1.478123
C11	C14	1.479783
C11	H25	1.087500
C12	H26	1.091445
C12	H28	1.091493
C12	H27	1.086680
C13	H30	1.090884
C13	H29	1.090298
C13	H31	1.091913
C14	H32	1.083871
C14	C16	1.326755
C17	C18	1.499711
C17	H33	1.089739
C17	H34	1.090826
C18	C19	1.384874
C18	C20	1.387938
C19	C22	1.385198
C20	C21	1.381364
C21	C23	1.381121
C22	C23	1.378318
C23	H35	1.081461

Total SCF energy

	Value	Units
Total Energy	-2049.14987649	Eh
Nuclear Repulsion	2284.60607815	Eh
Electronic Energy	-4333.75595464	Eh
One Electron Energy	-7365.68805031	Eh
Two Electron Energy	3031.93209567	Eh
Potential Energy	-4092.74018154	Eh
Kinetic Energy	2043.59030506	Eh
Virial Ratio	2.00272049
Dispersion correction	-0.017758213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.78500	24.50970	-0.27530
y	-8.22189	8.63949	0.41760
z	-29.36668	28.86993	-0.49675
μ [Debye]			1.79181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.14987649	Eh
Final Single Point Energy	-2049.1676347
Nuclear Repulsion	2284.60607815	Eh
Dispersion correction	-0.017758213	Eh

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