Transfluthrin_CONF77_octanol

Title:	Transfluthrin_CONF77_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464889
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_CONF77_octanol
Cl	-5.541719	0.521894	1.112344
Cl	-6.159402	1.086854	-1.648355
F	3.092612	2.097910	-1.384866
F	3.011642	-0.896590	2.238860
F	5.164653	-2.139151	1.254329
F	5.234456	0.836458	-2.377935
O	0.674695	0.920272	0.140915
O	-0.477993	0.090311	1.875000
C	-1.864827	-1.570212	-0.395418
C	-1.295676	-0.166263	-0.361643
C	-2.747799	-0.419890	-0.004379
C	-1.516228	-2.577277	0.673149
C	-1.996050	-2.192322	-1.765228
C	-3.790824	0.095680	-0.897637
C	-0.355575	0.272689	0.689436
C	-4.992770	0.511337	-0.519058
C	1.767947	1.339278	0.961372
C	3.001969	0.649090	0.461861
C	3.596131	1.056292	-0.722726
C	3.552818	-0.445616	1.108143
C	4.664471	-1.092360	0.598219
C	4.701785	0.407560	-1.234596
C	5.249299	-0.674590	-0.577572
H	-1.112176	0.271692	-1.336335
H	-2.967542	-0.364569	1.055730
H	-1.547081	-2.168051	1.679924
H	-2.228839	-3.403363	0.635875
H	-0.521259	-2.994547	0.506762
H	-2.138641	-1.460959	-2.559854
H	-1.093871	-2.757661	-2.005906
H	-2.837679	-2.887058	-1.792857
H	-3.571084	0.146953	-1.957406
H	1.588693	1.125039	2.012459
H	1.857260	2.420359	0.860133
H	6.116895	-1.185071	-0.975921

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	1.721316
Cl2	C16	1.722661
F3	C19	1.333015
F4	C20	1.332205
F5	C21	1.332829
F6	C22	1.332260
O7	C17	1.429656
O7	C15	1.334802
O8	C15	1.205740
C9	C11	1.501929
C9	C12	1.509151
C9	C13	1.510172
C9	C10	1.515304
C10	C11	1.516781
C10	H24	1.084205
C10	C15	1.476901
C11	H25	1.084056
C11	C14	1.466841
C12	H28	1.091679
C12	H26	1.087205
C12	H27	1.091614
C13	H30	1.091541
C13	H29	1.089337
C13	H31	1.091678
C14	C16	1.326939
C14	H32	1.083524
C17	C18	1.499560
C17	H34	1.089478
C17	H33	1.087573
C18	C19	1.386394
C18	C20	1.385459
C19	C22	1.380339
C20	C21	1.383500
C21	C23	1.378057
C22	C23	1.379312
C23	H35	1.082587

Solvation input


CPCM Dielectric	-0.02098226Eh
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	-2049.16750316	Eh
Nuclear Repulsion	2184.56259127	Eh
Electronic Energy	-4233.73009444	Eh
One Electron Energy	-7165.27627658	Eh
Two Electron Energy	2931.54618214	Eh
Potential Energy	-4092.71465496	Eh
Kinetic Energy	2043.54715180	Eh
Virial Ratio	2.00275029
Dispersion correction	-0.016192753	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.37143	8.58407	1.21263
y	-14.49043	14.05846	-0.43197
z	-2.37954	1.24165	-1.13789
μ [Debye]			4.36707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16750316	Eh
Final Single Point Energy	-2049.18369592
CPCM Dielectric	-0.02098226	Eh
Nuclear Repulsion	2184.56259127	Eh
Dispersion correction	-0.016192753	Eh

Report data

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