Transfluthrin_CONF16_gas

Title:	Transfluthrin_CONF16_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414376
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_CONF16_gas
Cl	-5.730144	0.549232	0.698538
Cl	-6.244281	-0.228638	-2.031462
F	4.116757	2.456618	-1.171185
F	2.143823	-1.037180	1.272661
F	4.382354	-2.501402	0.977560
F	6.357202	1.002785	-1.431381
O	0.738567	0.782114	-0.358469
O	-0.633572	1.312144	1.333419
C	-1.873124	-1.453672	0.456861
C	-1.324525	-0.271122	-0.317995
C	-2.773903	-0.304319	0.102106
C	-1.518545	-1.649962	1.910675
C	-1.986089	-2.753846	-0.302303
C	-3.817463	-0.419459	-0.925690
C	-0.409041	0.694785	0.329032
C	-5.089934	-0.077161	-0.766648
C	1.803357	1.531009	0.215662
C	3.067803	0.740501	0.047961
C	4.163888	1.237745	-0.637397
C	3.169473	-0.533205	0.590739
C	4.320297	-1.283910	0.447370
C	5.322182	0.490365	-0.773803
C	5.407280	-0.775798	-0.236068
H	-1.104331	-0.470372	-1.361199
H	-3.012774	0.350403	0.932474
H	-1.498105	-0.720378	2.473414
H	-2.253925	-2.305528	2.379599
H	-0.541283	-2.125693	2.008191
H	-1.064961	-3.329562	-0.200912
H	-2.802494	-3.358335	0.095729
H	-2.167713	-2.616263	-1.367655
H	-3.541565	-0.808549	-1.898062
H	1.612919	1.729531	1.271612
H	1.873440	2.493178	-0.290609
H	6.310788	-1.360215	-0.343918

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	1.717267
Cl2	C16	1.719074
F3	C19	1.331466
F4	C20	1.330777
F5	C21	1.329376
F6	C22	1.329003
O7	C15	1.340630
O7	C17	1.422761
O8	C15	1.200141
C9	C12	1.509249
C9	C13	1.509816
C9	C10	1.516505
C9	C11	1.502753
C10	C11	1.509398
C10	H24	1.084648
C10	C15	1.479774
C11	H25	1.084081
C11	C14	1.469231
C12	H26	1.086839
C12	H27	1.091073
C12	H28	1.091270
C13	H30	1.091033
C13	H29	1.090966
C13	H31	1.089445
C14	C16	1.327270
C14	H32	1.083060
C17	H34	1.089491
C17	C18	1.500617
C17	H33	1.091196
C18	C19	1.385052
C18	C20	1.388262
C19	C22	1.385218
C20	C21	1.381488
C21	C23	1.380868
C22	C23	1.378249
C23	H35	1.081435

Total SCF energy

	Value	Units
Total Energy	-2049.15144046	Eh
Nuclear Repulsion	2188.12452856	Eh
Electronic Energy	-4237.27596902	Eh
One Electron Energy	-7172.34882224	Eh
Two Electron Energy	2935.07285322	Eh
Potential Energy	-4092.73784005	Eh
Kinetic Energy	2043.58639960	Eh
Virial Ratio	2.00272317
Dispersion correction	-0.016709733	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.27535	8.17464	0.89930
y	-11.71415	11.02629	-0.68785
z	6.03450	-6.34523	-0.31073
μ [Debye]			2.98423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15144046	Eh
Final Single Point Energy	-2049.16815019
Nuclear Repulsion	2188.12452856	Eh
Dispersion correction	-0.016709733	Eh

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