Transfluthrin_CONF3_water

Title:	Transfluthrin_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403304
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_CONF3_water
Cl	-2.883255	1.049890	2.408830
Cl	-4.570543	2.624781	0.679108
F	1.390173	1.687899	-1.150309
F	4.073184	-2.139868	-0.610497
F	5.153584	-1.066586	1.578269
F	2.424726	2.719991	1.082089
O	0.642556	-0.751079	-2.205736
O	0.428420	-1.914482	-0.311941
C	-2.625290	-1.921547	-0.973774
C	-1.506902	-0.997489	-1.400080
C	-2.348752	-0.686718	-0.168394
C	-2.346870	-3.254743	-0.324322
C	-3.818971	-1.964000	-1.898121
C	-3.227870	0.486419	-0.208072
C	-0.074558	-1.295586	-1.220018
C	-3.513878	1.271600	0.822560
C	2.060763	-0.887622	-2.160986
C	2.677865	-0.271076	-0.935214
C	2.303143	0.983613	-0.480789
C	3.653419	-0.938042	-0.212180
C	4.216884	-0.383101	0.921224
C	2.847812	1.525956	0.667546
C	3.815522	0.851981	1.380844
H	-1.726807	-0.394866	-2.273644
H	-1.848263	-0.871230	0.775482
H	-3.262909	-3.620435	0.142753
H	-2.039572	-3.992913	-1.066806
H	-1.583614	-3.209624	0.447870
H	-4.728078	-2.186368	-1.336961
H	-3.977751	-1.032384	-2.439659
H	-3.686648	-2.752206	-2.640880
H	-3.685114	0.744598	-1.155668
H	2.417069	-0.381586	-3.057271
H	2.337125	-1.938074	-2.246791
H	4.249293	1.281393	2.274475

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	1.721364
Cl2	C16	1.722852
F3	C19	1.333338
F4	C20	1.333883
F5	C21	1.332767
F6	C22	1.332879
O7	C17	1.425468
O7	C15	1.335058
O8	C15	1.208562
C9	C10	1.512089
C9	C12	1.508879
C9	C13	1.510329
C9	C11	1.499971
C10	C15	1.474074
C10	C11	1.523923
C10	H24	1.083802
C11	C14	1.466517
C11	H25	1.084175
C12	H28	1.086681
C12	H26	1.091337
C12	H27	1.091151
C13	H30	1.089212
C13	H31	1.091086
C13	H29	1.091249
C14	H32	1.083359
C14	C16	1.326843
C17	H34	1.089582
C17	H33	1.089198
C17	C18	1.504480
C18	C19	1.386060
C18	C20	1.385398
C19	C22	1.381837
C20	C21	1.382048
C21	C23	1.377596
C22	C23	1.378223
C23	H35	1.082187

Solvation input


CPCM Dielectric	-0.02513033Eh
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	-2049.15432646	Eh
Nuclear Repulsion	2272.33091013	Eh
Electronic Energy	-4321.48523659	Eh
One Electron Energy	-7341.62706503	Eh
Two Electron Energy	3020.14182845	Eh
Potential Energy	-4092.70675850	Eh
Kinetic Energy	2043.55243204	Eh
Virial Ratio	2.00274125
Dispersion correction	-0.017104982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62433	18.39805	-0.22628
y	-23.33160	23.00103	-0.33056
z	-16.80517	15.19289	-1.61228
μ [Debye]			4.22268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15432646	Eh
Final Single Point Energy	-2049.17143144
CPCM Dielectric	-0.02513033	Eh
Nuclear Repulsion	2272.33091013	Eh
Dispersion correction	-0.017104982	Eh

Report data

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