Transfluthrin_CONF31_water

Title:	Transfluthrin_CONF31_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443409
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_CONF31_water
Cl	-4.061785	1.597594	1.907926
Cl	-4.552624	3.025093	-0.548832
F	1.133535	0.705984	0.468419
F	4.685624	-2.222769	-0.548902
F	6.357102	-0.148787	-0.626623
F	2.803095	2.763482	0.332525
O	0.682092	-1.731005	-0.613213
O	-0.426794	-1.914326	1.328940
C	-2.912676	-1.919283	-0.613996
C	-1.570242	-1.218131	-0.655194
C	-2.754300	-0.584754	0.053540
C	-3.135765	-3.121478	0.268984
C	-3.639722	-2.018341	-1.933201
C	-3.329636	0.642472	-0.507227
C	-0.414429	-1.654298	0.149828
C	-3.896983	1.615915	0.194067
C	1.935228	-2.027322	-0.007401
C	2.847460	-0.831663	-0.067544
C	2.411631	0.464234	0.168183
C	4.198336	-0.998803	-0.333014
C	5.068502	0.073993	-0.371038
C	3.280223	1.538254	0.113154
C	4.619767	1.358255	-0.153824
H	-1.311270	-0.798088	-1.620231
H	-2.707791	-0.630192	1.135453
H	-2.700277	-3.018330	1.259734
H	-4.207578	-3.278683	0.399826
H	-2.725317	-4.021286	-0.192210
H	-3.405041	-1.202739	-2.615571
H	-3.373838	-2.949516	-2.435930
H	-4.719367	-2.024576	-1.773957
H	-3.288439	0.775873	-1.581654
H	2.360916	-2.855833	-0.569901
H	1.814915	-2.357462	1.024855
H	5.299289	2.199919	-0.186102

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	1.721862
Cl2	C16	1.722657
F3	C19	1.334958
F4	C20	1.334972
F5	C21	1.332458
F6	C22	1.333026
O7	C17	1.423082
O7	C15	1.338086
O8	C15	1.207507
C9	C10	1.515071
C9	C13	1.509540
C9	C12	1.508209
C9	C11	1.500552
C10	H24	1.083881
C10	C11	1.518375
C10	C15	1.474519
C11	H25	1.083865
C11	C14	1.466818
C12	H28	1.091248
C12	H26	1.087141
C12	H27	1.091154
C13	H30	1.091108
C13	H31	1.091344
C13	H29	1.088995
C14	H32	1.083460
C14	C16	1.327135
C17	C18	1.505120
C17	H34	1.090422
C17	H33	1.088139
C18	C19	1.387394
C18	C20	1.386822
C19	C22	1.382389
C20	C21	1.381856
C21	C23	1.377633
C22	C23	1.377699
C23	H35	1.082215

Solvation input


CPCM Dielectric	-0.02444500Eh
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	-2049.15405716	Eh
Nuclear Repulsion	2218.87193130	Eh
Electronic Energy	-4268.02598845	Eh
One Electron Energy	-7234.27552026	Eh
Two Electron Energy	2966.24953180	Eh
Potential Energy	-4092.69036496	Eh
Kinetic Energy	2043.53630780	Eh
Virial Ratio	2.00274903
Dispersion correction	-0.016406946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.06008	20.47651	0.41643
y	-26.21448	25.37315	-0.84133
z	-8.19209	6.69000	-1.50209
μ [Debye]			4.50229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15405716	Eh
Final Single Point Energy	-2049.1704641
CPCM Dielectric	-0.024445	Eh
Nuclear Repulsion	2218.8719313	Eh
Dispersion correction	-0.016406946	Eh

Report data

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