Transfluthrin_CONF67_water

Title:	Transfluthrin_CONF67_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443387
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_CONF67_water
Cl	-3.856686	1.015615	1.946707
Cl	-6.203423	0.377129	0.394054
F	2.424322	-1.202674	-1.688949
F	2.792885	2.564290	1.100019
F	4.682931	1.326820	2.520020
F	4.291950	-2.454503	-0.234433
O	0.276126	0.735738	-1.005574
O	0.069090	0.226514	-3.178246
C	-1.574284	-1.721282	-0.640740
C	-1.538739	-0.608940	-1.670553
C	-2.275911	-0.421743	-0.359738
C	-0.362859	-2.061056	0.193165
C	-2.379378	-2.941393	-1.018725
C	-3.739842	-0.310003	-0.399038
C	-0.325716	0.149310	-2.037943
C	-4.488470	0.279051	0.524611
C	1.526522	1.403434	-1.188858
C	2.566056	0.721651	-0.349136
C	2.973109	-0.569052	-0.650825
C	3.156515	1.333144	0.743818
C	4.129560	0.689341	1.488190
C	3.932439	-1.216617	0.099721
C	4.525845	-0.591911	1.177215
H	-2.162978	-0.793583	-2.537825
H	-1.780340	0.205676	0.371249
H	0.153427	-1.188789	0.586344
H	-0.675178	-2.664211	1.047306
H	0.349252	-2.654713	-0.381883
H	-1.740734	-3.670841	-1.519381
H	-2.788460	-3.418214	-0.126200
H	-3.207531	-2.718194	-1.689802
H	-4.258465	-0.737604	-1.249022
H	1.386618	2.436968	-0.881410
H	1.825664	1.410481	-2.236195
H	5.282863	-1.097104	1.762973

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	1.721637
Cl2	C16	1.722710
F3	C19	1.334296
F4	C20	1.332226
F5	C21	1.333144
F6	C22	1.331641
O7	C17	1.429301
O7	C15	1.331126
O8	C15	1.209183
C9	C12	1.509435
C9	C13	1.509874
C9	C10	1.516273
C9	C11	1.503344
C10	C15	1.476937
C10	C11	1.515487
C10	H24	1.084402
C11	H25	1.083322
C11	C14	1.468715
C12	H27	1.091282
C12	H26	1.087194
C12	H28	1.090968
C13	H31	1.089036
C13	H29	1.091154
C13	H30	1.091470
C14	H32	1.083644
C14	C16	1.326859
C17	C18	1.500197
C17	H34	1.089243
C17	H33	1.087332
C18	C20	1.384599
C18	C19	1.386587
C19	C22	1.379483
C20	C21	1.383976
C21	C23	1.376719
C22	C23	1.379631
C23	H35	1.082316

Solvation input


CPCM Dielectric	-0.02588282Eh
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	-2049.15390945	Eh
Nuclear Repulsion	2252.87141432	Eh
Electronic Energy	-4302.02532377	Eh
One Electron Energy	-7301.49441226	Eh
Two Electron Energy	2999.46908849	Eh
Potential Energy	-4092.69917399	Eh
Kinetic Energy	2043.54526453	Eh
Virial Ratio	2.00274457
Dispersion correction	-0.018256633	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.58041	7.20581	0.62540
y	-15.82702	15.14789	-0.67914
z	-11.10371	11.72252	0.61881
μ [Debye]			2.82503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15390945	Eh
Final Single Point Energy	-2049.17216609
CPCM Dielectric	-0.02588282	Eh
Nuclear Repulsion	2252.87141432	Eh
Dispersion correction	-0.018256633	Eh

Report data

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