Transfluthrin_CONF6_octanol

Title:	Transfluthrin_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464878
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_CONF6_octanol
Cl	-2.728546	0.743332	2.338499
Cl	-4.837375	1.651970	0.592740
F	4.317133	-1.241540	-0.297862
F	0.948340	1.797958	-1.543680
F	1.568278	3.336333	0.552587
F	4.978566	0.339847	1.748338
O	0.773859	-0.911393	-2.126182
O	0.870058	-1.936099	-0.146855
C	-2.121896	-2.657016	-0.636735
C	-1.246420	-1.572834	-1.221576
C	-2.092987	-1.310124	0.022024
C	-1.526719	-3.821670	0.116467
C	-3.315593	-3.058348	-1.471805
C	-3.195430	-0.348834	-0.087248
C	0.221545	-1.524234	-1.077115
C	-3.531798	0.551539	0.828318
C	2.180855	-0.686024	-2.097102
C	2.591709	0.216482	-0.965992
C	3.628826	-0.114819	-0.109361
C	1.929833	1.411163	-0.727961
C	2.261057	2.216730	0.344610
C	3.976616	0.704807	0.947978
C	3.292321	1.875229	1.193378
H	-1.618136	-1.127331	-2.137348
H	-1.526620	-1.273292	0.945599
H	-0.760286	-3.530322	0.829272
H	-1.090100	-4.546727	-0.573141
H	-2.315196	-4.332001	0.672497
H	-3.681462	-2.260605	-2.116933
H	-3.054183	-3.899307	-2.116430
H	-4.140175	-3.377729	-0.831577
H	-3.782711	-0.353133	-0.997741
H	2.410574	-0.223800	-3.056527
H	2.715282	-1.634511	-2.054725
H	3.559658	2.510623	2.028036

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	1.721234
Cl2	C16	1.723652
F3	C19	1.333716
F4	C20	1.333543
F5	C21	1.332932
F6	C22	1.333295
O7	C15	1.334603
O7	C17	1.425228
O8	C15	1.206477
C9	C10	1.511274
C9	C12	1.509294
C9	C13	1.511066
C9	C11	1.499639
C10	C11	1.527165
C10	H24	1.084105
C10	C15	1.475856
C11	C14	1.466765
C11	H25	1.084029
C12	H26	1.086459
C12	H27	1.091743
C12	H28	1.091468
C13	H30	1.091370
C13	H29	1.089240
C13	H31	1.091710
C14	H32	1.083474
C14	C16	1.327432
C17	C18	1.504237
C17	H33	1.089458
C17	H34	1.089512
C18	C20	1.386363
C18	C19	1.385348
C19	C22	1.382284
C20	C21	1.381686
C21	C23	1.378599
C22	C23	1.377813
C23	H35	1.082520

Solvation input


CPCM Dielectric	-0.02090995Eh
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	-2049.16680365	Eh
Nuclear Repulsion	2287.11383963	Eh
Electronic Energy	-4336.28064328	Eh
One Electron Energy	-7371.12856189	Eh
Two Electron Energy	3034.84791861	Eh
Potential Energy	-4092.70881374	Eh
Kinetic Energy	2043.54201009	Eh
Virial Ratio	2.00275247
Dispersion correction	-0.017246422	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.30308	13.09041	-0.21267
y	-29.71414	29.15955	-0.55459
z	-13.31904	11.92118	-1.39786
μ [Debye]			3.86053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16680365	Eh
Final Single Point Energy	-2049.18405007
CPCM Dielectric	-0.02090995	Eh
Nuclear Repulsion	2287.11383963	Eh
Dispersion correction	-0.017246422	Eh

Report data

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