Transfluthrin_CONF81_octanol

Title:	Transfluthrin_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464894
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_CONF81_octanol
Cl	-2.324111	2.233160	0.991518
Cl	-4.913951	2.307603	-0.276463
F	2.231104	-1.431158	1.685637
F	2.864610	0.507618	-2.550436
F	4.211178	2.522073	-1.422396
F	3.575393	0.599060	2.812237
O	0.370977	-1.390227	-0.781008
O	-0.258394	-3.151359	-1.997813
C	-2.442385	-2.207673	0.512871
C	-1.925173	-1.899697	-0.873984
C	-2.268153	-0.775174	0.074793
C	-1.496753	-2.725062	1.568973
C	-3.823237	-2.808441	0.604370
C	-3.415833	0.087536	-0.228156
C	-0.536477	-2.222076	-1.279173
C	-3.527617	1.363740	0.118340
C	1.747371	-1.657233	-1.066463
C	2.524511	-0.528530	-0.462651
C	2.718308	-0.463218	0.908936
C	3.035575	0.506409	-1.228818
C	3.729759	1.551993	-0.646565
C	3.408185	0.582263	1.490419
C	3.921374	1.602413	0.716782
H	-2.632509	-2.099368	-1.672179
H	-1.422924	-0.272315	0.528259
H	-0.528123	-2.227728	1.560660
H	-1.927962	-2.572822	2.560246
H	-1.326633	-3.796487	1.445609
H	-4.307900	-2.517439	1.538387
H	-4.474932	-2.512474	-0.216901
H	-3.760887	-3.898024	0.590003
H	-4.242191	-0.339036	-0.784371
H	1.912590	-1.718004	-2.141534
H	2.046597	-2.612975	-0.632871
H	4.461407	2.424084	1.169782

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	1.722428
Cl2	C16	1.722983
F3	C19	1.333244
F4	C20	1.332631
F5	C21	1.332191
F6	C22	1.332458
O7	C15	1.328011
O7	C17	1.430817
O8	C15	1.207204
C9	C13	1.508657
C9	C12	1.509060
C9	C11	1.508086
C9	C10	1.511861
C10	C15	1.482087
C10	H24	1.085038
C10	C11	1.510750
C11	H25	1.083010
C11	C14	1.467384
C12	H28	1.091838
C12	H27	1.091669
C12	H26	1.088878
C13	H31	1.091460
C13	H30	1.089398
C13	H29	1.091773
C14	H32	1.083608
C14	C16	1.327122
C17	H34	1.091321
C17	H33	1.089389
C17	C18	1.497500
C18	C19	1.386749
C18	C20	1.385387
C19	C22	1.380972
C20	C21	1.383530
C21	C23	1.377670
C22	C23	1.379342
C23	H35	1.082584

Solvation input


CPCM Dielectric	-0.02149072Eh
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	-2049.16743628	Eh
Nuclear Repulsion	2255.50919090	Eh
Electronic Energy	-4304.67662718	Eh
One Electron Energy	-7306.81450533	Eh
Two Electron Energy	3002.13787815	Eh
Potential Energy	-4092.70388275	Eh
Kinetic Energy	2043.53644647	Eh
Virial Ratio	2.00275551
Dispersion correction	-0.017259203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.33394	17.49412	0.16018
y	-28.87311	28.55506	-0.31805
z	2.24868	-1.56177	0.68691
μ [Debye]			1.96666

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16743628	Eh
Final Single Point Energy	-2049.18469549
CPCM Dielectric	-0.02149072	Eh
Nuclear Repulsion	2255.5091909	Eh
Dispersion correction	-0.017259203	Eh

Report data

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