Transfluthrin_CONF57_gas

Title:	Transfluthrin_CONF57_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403401
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_CONF57_gas
Cl	-1.971803	1.797372	1.053027
Cl	-4.538617	2.789538	0.185236
F	1.543099	1.336317	1.395194
F	3.582951	-2.246719	-0.859467
F	5.243850	-0.532023	-2.078658
F	3.211349	3.051631	0.169021
O	0.326248	-1.286162	0.287399
O	-0.766361	-2.190384	2.015608
C	-3.197510	-2.228795	0.028638
C	-1.982209	-1.326324	0.141352
C	-3.254584	-1.013611	0.892691
C	-3.219102	-3.590050	0.679083
C	-3.895006	-2.194005	-1.310866
C	-4.047218	0.181863	0.531482
C	-0.781436	-1.667554	0.933285
C	-3.578689	1.422078	0.582897
C	1.563333	-1.429328	0.977140
C	2.528646	-0.498413	0.309063
C	2.451054	0.867383	0.543259
C	3.480273	-0.946996	-0.592218
C	4.339276	-0.063591	-1.223794
C	3.307620	1.750824	-0.085540
C	4.257460	1.290545	-0.976252
H	-1.780388	-0.720684	-0.734286
H	-3.193938	-1.207591	1.961019
H	-4.251457	-3.925807	0.791287
H	-2.701316	-4.322810	0.057904
H	-2.756426	-3.598030	1.662179
H	-3.862061	-1.208223	-1.775636
H	-3.432243	-2.900100	-2.001478
H	-4.944176	-2.476851	-1.206033
H	-5.081751	0.049772	0.236287
H	1.906904	-2.462775	0.926971
H	1.450475	-1.176799	2.032249
H	4.926802	1.981539	-1.470296

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	1.715794
Cl2	C16	1.717423
F3	C19	1.330442
F4	C20	1.330881
F5	C21	1.329840
F6	C22	1.328973
O7	C15	1.337756
O7	C17	1.423593
O8	C15	1.202082
C9	C10	1.517931
C9	C13	1.510623
C9	C12	1.508827
C9	C11	1.492152
C10	H24	1.083639
C10	C11	1.510377
C10	C15	1.478327
C11	H25	1.087488
C11	C14	1.479155
C12	H27	1.091285
C12	H28	1.086559
C12	H26	1.091366
C13	H30	1.090718
C13	H31	1.091673
C13	H29	1.090350
C14	C16	1.326762
C14	H32	1.083903
C17	H34	1.090762
C17	H33	1.090216
C17	C18	1.498252
C18	C19	1.387900
C18	C20	1.385326
C19	C22	1.381869
C20	C21	1.384622
C21	C23	1.379005
C22	C23	1.381094
C23	H35	1.081467

Total SCF energy

	Value	Units
Total Energy	-2049.15069083	Eh
Nuclear Repulsion	2266.07077214	Eh
Electronic Energy	-4315.22146297	Eh
One Electron Energy	-7328.53601010	Eh
Two Electron Energy	3013.31454712	Eh
Potential Energy	-4092.73998012	Eh
Kinetic Energy	2043.58928928	Eh
Virial Ratio	2.00272139
Dispersion correction	-0.017465879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.73395	25.54993	-0.18402
y	-28.33518	27.97724	-0.35794
z	-0.85852	0.28209	-0.57643
μ [Debye]			1.78698

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15069083	Eh
Final Single Point Energy	-2049.16815671
Nuclear Repulsion	2266.07077214	Eh
Dispersion correction	-0.017465879	Eh

Report data

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