Transfluthrin_CONF67_octanol

Title:	Transfluthrin_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464883
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_CONF67_octanol
Cl	-3.903599	1.010957	1.944116
Cl	-6.230750	0.387969	0.354341
F	2.529503	-1.181946	-1.755191
F	2.717961	2.507077	1.155607
F	4.619398	1.289965	2.571501
F	4.437184	-2.401793	-0.326156
O	0.291321	0.706805	-0.998825
O	0.059771	0.218195	-3.172537
C	-1.593353	-1.715019	-0.621592
C	-1.543898	-0.612005	-1.659993
C	-2.293355	-0.409948	-0.358518
C	-0.391132	-2.049235	0.228397
C	-2.396807	-2.936421	-0.999237
C	-3.756839	-0.292792	-0.412550
C	-0.323654	0.134946	-2.031482
C	-4.516881	0.289737	0.505850
C	1.536355	1.378402	-1.194885
C	2.586165	0.706788	-0.359731
C	3.044294	-0.558972	-0.694350
C	3.132231	1.302012	0.765015
C	4.114995	0.669233	1.505849
C	4.021120	-1.192467	0.046464
C	4.570036	-0.582768	1.155814
H	-2.163221	-0.800920	-2.529992
H	-1.802694	0.221266	0.372677
H	0.114056	-1.174129	0.629897
H	-0.710166	-2.654406	1.079131
H	0.334524	-2.638044	-0.335531
H	-1.755013	-3.670432	-1.489934
H	-2.817790	-3.408311	-0.109448
H	-3.217739	-2.716904	-1.680728
H	-4.267670	-0.711811	-1.271693
H	1.396718	2.414327	-0.893535
H	1.826962	1.380525	-2.245032
H	5.337755	-1.077447	1.737054

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	1.721883
Cl2	C16	1.723355
F3	C19	1.333600
F4	C20	1.332803
F5	C21	1.332421
F6	C22	1.332075
O7	C17	1.428143
O7	C15	1.331014
O8	C15	1.206628
C9	C12	1.509807
C9	C13	1.509959
C9	C10	1.515705
C9	C11	1.504135
C10	C15	1.478153
C10	C11	1.515371
C10	H24	1.084504
C11	C14	1.469160
C11	H25	1.083432
C12	H27	1.091679
C12	H26	1.087303
C12	H28	1.091461
C13	H31	1.089287
C13	H29	1.091538
C13	H30	1.091619
C14	H32	1.083814
C14	C16	1.326824
C17	C18	1.500216
C17	H34	1.089617
C17	H33	1.087865
C18	C20	1.384750
C18	C19	1.387083
C19	C22	1.379968
C20	C21	1.383860
C21	C23	1.377350
C22	C23	1.379746
C23	H35	1.082562

Solvation input


CPCM Dielectric	-0.02164023Eh
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	-2049.16572904	Eh
Nuclear Repulsion	2247.41751016	Eh
Electronic Energy	-4296.58323920	Eh
One Electron Energy	-7290.61161816	Eh
Two Electron Energy	2994.02837895	Eh
Potential Energy	-4092.70600385	Eh
Kinetic Energy	2043.54027481	Eh
Virial Ratio	2.00275280
Dispersion correction	-0.018087687	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.68947	7.31962	0.63015
y	-15.75643	15.10762	-0.64881
z	-10.85601	11.41894	0.56293
μ [Debye]			2.70787

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16572904	Eh
Final Single Point Energy	-2049.18381673
CPCM Dielectric	-0.02164023	Eh
Nuclear Repulsion	2247.41751016	Eh
Dispersion correction	-0.018087687	Eh

Report data

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