Transfluthrin_CONF63_water

Title:	Transfluthrin_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443389
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_CONF63_water
Cl	-1.632413	-0.595135	1.845251
Cl	-4.296091	0.135115	2.692307
F	3.452780	1.796699	-1.968175
F	1.624582	-1.413929	0.941587
F	2.858795	-0.235199	3.008174
F	4.677637	2.967245	0.091258
O	0.427862	-0.181336	-1.633654
O	-0.242508	-2.321145	-1.716361
C	-3.050955	-0.969036	-2.239452
C	-1.835802	-0.559516	-1.417919
C	-2.931125	-1.413738	-0.823250
C	-2.930826	-1.994419	-3.337597
C	-4.000655	0.156276	-2.571097
C	-3.776189	-0.855096	0.254477
C	-0.497462	-1.144749	-1.606030
C	-3.299840	-0.484650	1.434195
C	1.813668	-0.523962	-1.714967
C	2.520051	0.144266	-0.574057
C	3.299631	1.274535	-0.751372
C	2.382275	-0.338690	0.718986
C	3.013339	0.270860	1.784953
C	3.933026	1.884815	0.316444
C	3.797329	1.390360	1.595020
H	-1.828167	0.482629	-1.120561
H	-2.667296	-2.459703	-0.686849
H	-2.497569	-1.552070	-4.236156
H	-2.327719	-2.854956	-3.057691
H	-3.923745	-2.363717	-3.599517
H	-4.042129	0.913909	-1.787915
H	-3.697054	0.651464	-3.494589
H	-5.011284	-0.228501	-2.718987
H	-4.843181	-0.764307	0.084962
H	2.188803	-0.171457	-2.673446
H	1.963595	-1.601809	-1.682268
H	4.292142	1.867940	2.430837

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	1.720897
Cl2	C16	1.720311
F3	C19	1.332936
F4	C20	1.334087
F5	C21	1.332760
F6	C22	1.332970
O7	C15	1.336096
O7	C17	1.429847
O8	C15	1.208752
C9	C11	1.489210
C9	C12	1.507237
C9	C10	1.522899
C9	C13	1.509386
C10	H24	1.083765
C10	C11	1.510979
C10	C15	1.472765
C11	H25	1.087315
C11	C14	1.479091
C12	H26	1.091234
C12	H28	1.091270
C12	H27	1.087478
C13	H30	1.090973
C13	H29	1.090459
C13	H31	1.091465
C14	H32	1.084182
C14	C16	1.325094
C17	H33	1.087965
C17	H34	1.088716
C17	C18	1.499060
C18	C19	1.384447
C18	C20	1.387151
C19	C22	1.383424
C20	C21	1.380608
C21	C23	1.379853
C22	C23	1.377554
C23	H35	1.082364

Solvation input


CPCM Dielectric	-0.02377112Eh
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	-2049.15362455	Eh
Nuclear Repulsion	2292.22907812	Eh
Electronic Energy	-4341.38270267	Eh
One Electron Energy	-7381.29666912	Eh
Two Electron Energy	3039.91396645	Eh
Potential Energy	-4092.70338985	Eh
Kinetic Energy	2043.54976530	Eh
Virial Ratio	2.00274222
Dispersion correction	-0.017978737	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.61837	24.15510	-0.46327
y	-9.31520	10.05870	0.74351
z	-29.42870	28.54549	-0.88321
μ [Debye]			3.16195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15362455	Eh
Final Single Point Energy	-2049.17160329
CPCM Dielectric	-0.02377112	Eh
Nuclear Repulsion	2292.22907812	Eh
Dispersion correction	-0.017978737	Eh

Report data

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