Transfluthrin_CONF44_water

Title:	Transfluthrin_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/414256
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_CONF44_water
Cl	-1.310649	1.209096	1.952863
Cl	-3.895908	2.438808	1.615952
F	0.824400	1.412007	-0.809635
F	3.865000	-2.161114	-0.487023
F	4.868537	-1.104889	1.751233
F	1.800419	2.437940	1.468939
O	0.325867	-1.211097	-1.678499
O	-0.353948	-0.346834	-3.627091
C	-2.638874	-1.848214	-1.172595
C	-1.960297	-0.732268	-1.939304
C	-2.174059	-0.629662	-0.434548
C	-1.933397	-3.153668	-0.895512
C	-4.106721	-2.033379	-1.474378
C	-3.077657	0.406467	0.074982
C	-0.599823	-0.746955	-2.512405
C	-2.793848	1.231069	1.075898
C	1.710023	-0.989308	-1.951875
C	2.309552	-0.408745	-0.705431
C	1.811320	0.774018	-0.177125
C	3.346836	-1.022828	-0.026054
C	3.867249	-0.477156	1.134222
C	2.319360	1.308634	0.989381
C	3.357883	0.690798	1.656059
H	-2.636658	-0.147552	-2.552212
H	-1.280988	-0.786970	0.157380
H	-1.892202	-3.769679	-1.795215
H	-0.920266	-3.029817	-0.521407
H	-2.490882	-3.711721	-0.141592
H	-4.625847	-2.442642	-0.606301
H	-4.606340	-1.108776	-1.760470
H	-4.232124	-2.737494	-2.298243
H	-4.040381	0.533490	-0.405939
H	1.846031	-0.313020	-2.795894
H	2.169003	-1.940308	-2.213014
H	3.762421	1.115694	2.565456

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	1.723203
Cl2	C16	1.721868
F3	C19	1.334582
F4	C20	1.332922
F5	C21	1.333165
F6	C22	1.332144
O7	C17	1.428220
O7	C15	1.329560
O8	C15	1.209577
C9	C12	1.509531
C9	C13	1.509945
C9	C11	1.498544
C9	C10	1.514478
C10	C11	1.523323
C10	H24	1.083980
C10	C15	1.476330
C11	H25	1.082913
C11	C14	1.466176
C12	H27	1.087073
C12	H28	1.091150
C12	H26	1.091161
C13	H30	1.089201
C13	H31	1.090989
C13	H29	1.091121
C14	C16	1.327535
C14	H32	1.083632
C17	C18	1.500037
C17	H34	1.087776
C17	H33	1.090060
C18	C19	1.387902
C18	C20	1.383694
C19	C22	1.380092
C20	C21	1.383773
C21	C23	1.376911
C22	C23	1.380113
C23	H35	1.082216

Solvation input


CPCM Dielectric	-0.02560725Eh
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	-2049.15217741	Eh
Nuclear Repulsion	2344.50117389	Eh
Electronic Energy	-4393.65335130	Eh
One Electron Energy	-7485.15658715	Eh
Two Electron Energy	3091.50323585	Eh
Potential Energy	-4092.70233367	Eh
Kinetic Energy	2043.55015626	Eh
Virial Ratio	2.00274132
Dispersion correction	-0.018941879	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.37738	21.18131	-0.19607
y	-22.73599	21.57206	-1.16393
z	-18.11300	18.54615	0.43315
μ [Debye]			3.19579

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15217741	Eh
Final Single Point Energy	-2049.17111929
CPCM Dielectric	-0.02560725	Eh
Nuclear Repulsion	2344.50117389	Eh
Dispersion correction	-0.018941879	Eh

Report data

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