Transfluthrin_CONF50_water

Title:	Transfluthrin_CONF50_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407433
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF50_water
Cl	-1.312554	0.138243	1.725907
Cl	-3.979583	-0.344746	2.727855
F	3.403834	1.804034	-1.657513
F	1.311796	-1.835085	0.473620
F	2.207722	-0.963850	2.833236
F	4.348591	2.628334	0.691947
O	0.360832	-0.659990	-1.920452
O	0.127948	1.558129	-1.893315
C	-2.685291	-0.773717	-2.329127
C	-1.797137	0.219542	-1.592685
C	-2.298454	-1.041479	-0.916781
C	-2.137378	-1.663787	-3.417563
C	-4.080070	-0.273597	-2.618084
C	-3.248498	-0.926129	0.210995
C	-0.361713	0.452891	-1.825512
C	-2.897346	-0.447345	1.395623
C	1.780187	-0.534494	-1.973640
C	2.325746	-0.041454	-0.663430
C	3.103890	1.099659	-0.566229
C	2.046116	-0.723327	0.512060
C	2.516971	-0.279332	1.731899
C	3.593265	1.530718	0.653503
C	3.303007	0.850974	1.816161
H	-2.303627	1.135915	-1.311684
H	-1.548180	-1.815086	-0.779021
H	-2.857099	-2.455960	-3.630407
H	-1.984941	-1.102693	-4.340800
H	-1.199164	-2.143680	-3.151587
H	-4.448714	0.408596	-1.851621
H	-4.105106	0.256499	-3.571293
H	-4.778112	-1.109897	-2.686017
H	-4.266737	-1.274361	0.081460
H	2.085456	0.102993	-2.801845
H	2.144412	-1.538884	-2.182403
H	3.680951	1.195468	2.770030

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	1.721501
Cl2	C16	1.719478
F3	C19	1.333046
F4	C20	1.332933
F5	C21	1.333095
F6	C22	1.332950
O7	C17	1.425885
O7	C15	1.330259
O8	C15	1.210750
C9	C13	1.509644
C9	C10	1.522409
C9	C11	1.488644
C9	C12	1.509015
C10	H24	1.084082
C10	C11	1.516027
C10	C15	1.472787
C11	C14	1.479111
C11	H25	1.086442
C12	H28	1.086870
C12	H27	1.091068
C12	H26	1.091256
C13	H29	1.090299
C13	H30	1.090979
C13	H31	1.091456
C14	H32	1.083908
C14	C16	1.325098
C17	H33	1.088808
C17	H34	1.088596
C17	C18	1.502456
C18	C20	1.387415
C18	C19	1.384592
C19	C22	1.383129
C20	C21	1.380885
C21	C23	1.379327
C22	C23	1.377707
C23	H35	1.082305

Solvation input


CPCM Dielectric	-0.02652691Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.15210142	Eh
Nuclear Repulsion	2370.57288504	Eh
Electronic Energy	-4419.72498646	Eh
One Electron Energy	-7538.18608314	Eh
Two Electron Energy	3118.46109668	Eh
Potential Energy	-4092.71342765	Eh
Kinetic Energy	2043.56132623	Eh
Virial Ratio	2.00273580
Dispersion correction	-0.019948997	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.76386	21.17806	-0.58581
y	-9.03564	7.40913	-1.62651
z	-30.24324	29.32538	-0.91785
μ [Debye]			4.97515

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15210142	Eh
Final Single Point Energy	-2049.17205041
CPCM Dielectric	-0.02652691	Eh
Nuclear Repulsion	2370.57288504	Eh
Dispersion correction	-0.019948997	Eh

Report data

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