Transfluthrin_CONF33_water

Title:	Transfluthrin_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407442
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_CONF33_water
Cl	-3.859646	1.581756	2.012192
Cl	-4.491262	3.045649	-0.390628
F	1.068180	0.661300	0.491401
F	4.653124	-2.161476	-0.692876
F	6.305366	-0.069596	-0.634042
F	2.719240	2.741259	0.489415
O	0.645876	-1.722623	-0.725080
O	-0.440508	-2.027812	1.213331
C	-2.960249	-1.941392	-0.658288
C	-1.616351	-1.244499	-0.716508
C	-2.779774	-0.629605	0.045103
C	-3.157956	-3.173888	0.189191
C	-3.725864	-1.998670	-1.958159
C	-3.360293	0.619260	-0.459729
C	-0.444931	-1.706413	0.049468
C	-3.837884	1.604150	0.290728
C	1.906333	-2.031628	-0.140087
C	2.800946	-0.821562	-0.132329
C	2.350007	0.452615	0.181157
C	4.153907	-0.957735	-0.403791
C	5.013322	0.123927	-0.371974
C	3.207887	1.536583	0.195321
C	4.550200	1.387198	-0.076969
H	-1.380264	-0.793851	-1.673588
H	-2.699940	-0.707824	1.123113
H	-2.731521	-3.088829	1.185483
H	-4.226121	-3.362090	0.307764
H	-2.722347	-4.049472	-0.295203
H	-3.500821	-1.169758	-2.627540
H	-3.486933	-2.920432	-2.490852
H	-4.800278	-1.996404	-1.766772
H	-3.397919	0.763398	-1.532813
H	2.342805	-2.821374	-0.747979
H	1.793920	-2.420077	0.872409
H	5.220664	2.236394	-0.053056

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	1.721747
Cl2	C16	1.723098
F3	C19	1.335246
F4	C20	1.334833
F5	C21	1.332482
F6	C22	1.332858
O7	C17	1.423535
O7	C15	1.337926
O8	C15	1.207433
C9	C10	1.514962
C9	C13	1.509673
C9	C12	1.508759
C9	C11	1.499372
C10	H24	1.083892
C10	C11	1.520427
C10	C15	1.473875
C11	H25	1.083788
C11	C14	1.466807
C12	H28	1.091348
C12	H26	1.087051
C12	H27	1.091080
C13	H30	1.091098
C13	H31	1.091329
C13	H29	1.088949
C14	H32	1.083375
C14	C16	1.327135
C17	C18	1.504876
C17	H34	1.090265
C17	H33	1.087998
C18	C19	1.387496
C18	C20	1.386628
C19	C22	1.382442
C20	C21	1.381882
C21	C23	1.377448
C22	C23	1.377774
C23	H35	1.082233

Solvation input


CPCM Dielectric	-0.02439181Eh
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	-2049.15400769	Eh
Nuclear Repulsion	2223.81571720	Eh
Electronic Energy	-4272.96972489	Eh
One Electron Energy	-7244.21138413	Eh
Two Electron Energy	2971.24165924	Eh
Potential Energy	-4092.69254068	Eh
Kinetic Energy	2043.53853300	Eh
Virial Ratio	2.00274792
Dispersion correction	-0.016426691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.73404	21.07199	0.33795
y	-26.42972	25.64009	-0.78963
z	-9.11542	7.59478	-1.52064
μ [Debye]			4.43911

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15400769	Eh
Final Single Point Energy	-2049.17043438
CPCM Dielectric	-0.02439181	Eh
Nuclear Repulsion	2223.8157172	Eh
Dispersion correction	-0.016426691	Eh

Report data

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