Transfluthrin_CONF33_octanol

Title:	Transfluthrin_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464862
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_CONF33_octanol
Cl	-3.909627	1.548259	2.022068
Cl	-4.528119	3.029478	-0.374234
F	1.109448	0.673813	0.574054
F	4.637578	-2.170476	-0.717252
F	6.301628	-0.084772	-0.732906
F	2.769098	2.753113	0.491814
O	0.651715	-1.694584	-0.674007
O	-0.476194	-2.063735	1.227802
C	-2.959060	-1.942641	-0.672866
C	-1.616221	-1.242765	-0.706662
C	-2.790827	-0.636456	0.044808
C	-3.166590	-3.182796	0.161363
C	-3.708933	-1.988021	-1.982789
C	-3.373963	0.614151	-0.453247
C	-0.455896	-1.712113	0.075048
C	-3.866949	1.588513	0.301399
C	1.900537	-2.010118	-0.068485
C	2.812802	-0.814879	-0.103852
C	2.378221	0.463208	0.217242
C	4.154265	-0.961832	-0.422347
C	5.019600	0.116285	-0.429552
C	3.240172	1.543448	0.190591
C	4.571667	1.383805	-0.129019
H	-1.365455	-0.782018	-1.655473
H	-2.721982	-0.724282	1.122910
H	-2.746528	-3.107804	1.161400
H	-4.236376	-3.370697	0.270620
H	-2.728696	-4.056047	-0.326351
H	-3.474497	-1.154690	-2.644138
H	-3.465776	-2.905473	-2.521860
H	-4.786393	-1.984242	-1.807148
H	-3.402599	0.769355	-1.525135
H	2.327717	-2.833752	-0.637991
H	1.770925	-2.352983	0.959078
H	5.246408	2.230313	-0.138582

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	1.721669
Cl2	C16	1.723370
F3	C19	1.334711
F4	C20	1.334684
F5	C21	1.332683
F6	C22	1.332642
O7	C17	1.423297
O7	C15	1.337233
O8	C15	1.205360
C9	C10	1.514657
C9	C13	1.510055
C9	C12	1.508970
C9	C11	1.499826
C10	H24	1.084165
C10	C11	1.520532
C10	C15	1.475707
C11	H25	1.083862
C11	C14	1.467012
C12	H28	1.091872
C12	H26	1.087267
C12	H27	1.091644
C13	H30	1.091532
C13	H31	1.091689
C13	H29	1.089396
C14	H32	1.083445
C14	C16	1.327368
C17	C18	1.504019
C17	H34	1.090982
C17	H33	1.088666
C18	C19	1.387612
C18	C20	1.386563
C19	C22	1.382240
C20	C21	1.382459
C21	C23	1.377524
C22	C23	1.378592
C23	H35	1.082563

Solvation input


CPCM Dielectric	-0.02023683Eh
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	-2049.16641288	Eh
Nuclear Repulsion	2219.99773970	Eh
Electronic Energy	-4269.16415258	Eh
One Electron Energy	-7236.50087242	Eh
Two Electron Energy	2967.33671984	Eh
Potential Energy	-4092.69811694	Eh
Kinetic Energy	2043.53170406	Eh
Virial Ratio	2.00275734
Dispersion correction	-0.016367480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.65675	21.00796	0.35121
y	-26.28477	25.55175	-0.73302
z	-9.16942	7.76490	-1.40451
μ [Debye]			4.12471

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16641288	Eh
Final Single Point Energy	-2049.18278036
CPCM Dielectric	-0.02023683	Eh
Nuclear Repulsion	2219.9977397	Eh
Dispersion correction	-0.016367480	Eh

Report data

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