Transfluthrin_CONF10_octanol

Title:	Transfluthrin_CONF10_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464845
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF10_octanol
Cl	-2.336929	0.994586	2.018653
Cl	-4.744388	1.678881	0.583368
F	4.484315	-0.919290	-0.747557
F	0.533670	1.635290	-1.010004
F	1.248405	2.951416	1.188603
F	5.209639	0.442215	1.425784
O	0.696299	-0.803277	-2.201478
O	0.869846	-1.967663	-0.305754
C	-2.134008	-2.694097	-0.738894
C	-1.278987	-1.591743	-1.313767
C	-2.108396	-1.364335	-0.049316
C	-1.523603	-3.869014	-0.014689
C	-3.326508	-3.084393	-1.580334
C	-3.221452	-0.411153	-0.107442
C	0.188001	-1.513089	-1.190804
C	-3.401939	0.608206	0.723512
C	2.081954	-0.488920	-2.162271
C	2.477190	0.297396	-0.939720
C	3.669787	0.031980	-0.285880
C	1.686380	1.312529	-0.421371
C	2.057154	2.002549	0.717289
C	4.049323	0.737344	0.840033
C	3.244371	1.727092	1.360796
H	-1.671227	-1.127481	-2.211166
H	-1.521213	-1.342002	0.862108
H	-1.098642	-4.584438	-0.721096
H	-0.745097	-3.585609	0.688386
H	-2.301828	-4.386823	0.548893
H	-4.143421	-3.444583	-0.952398
H	-3.707661	-2.267688	-2.192685
H	-3.050824	-3.891560	-2.261168
H	-3.955321	-0.528818	-0.895841
H	2.260104	0.100776	-3.061205
H	2.677682	-1.398091	-2.243953
H	3.536656	2.274209	2.247950

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	1.720734
Cl2	C16	1.722833
F3	C19	1.334734
F4	C20	1.333943
F5	C21	1.332877
F6	C22	1.332869
O7	C15	1.335538
O7	C17	1.421407
O8	C15	1.206177
C9	C10	1.508882
C9	C12	1.509138
C9	C13	1.510764
C9	C11	1.498146
C10	C11	1.529206
C10	H24	1.083843
C10	C15	1.474232
C11	C14	1.466570
C11	H25	1.084424
C12	H27	1.086602
C12	H26	1.091528
C12	H28	1.091506
C13	H31	1.091355
C13	H30	1.089614
C13	H29	1.091507
C14	H32	1.083504
C14	C16	1.327461
C17	C18	1.506365
C17	H33	1.089753
C17	H34	1.090026
C18	C20	1.387286
C18	C19	1.385727
C19	C22	1.381762
C20	C21	1.382081
C21	C23	1.378210
C22	C23	1.377949
C23	H35	1.082502

Solvation input


CPCM Dielectric	-0.02082239Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16518049	Eh
Nuclear Repulsion	2316.36043530	Eh
Electronic Energy	-4365.52561579	Eh
One Electron Energy	-7429.78152436	Eh
Two Electron Energy	3064.25590858	Eh
Potential Energy	-4092.71606429	Eh
Kinetic Energy	2043.55088380	Eh
Virial Ratio	2.00274732
Dispersion correction	-0.017927359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07971	13.72674	-0.35297
y	-30.18300	29.63690	-0.54610
z	-13.83440	12.51134	-1.32306
μ [Debye]			3.74715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16518049	Eh
Final Single Point Energy	-2049.18310785
CPCM Dielectric	-0.02082239	Eh
Nuclear Repulsion	2316.3604353	Eh
Dispersion correction	-0.017927359	Eh

Report data

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