Transfluthrin_CONF21_water

Title:	Transfluthrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406205
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_CONF21_water
Cl	-4.757416	0.930882	1.640604
Cl	-6.397644	0.484597	-0.689350
F	3.305449	2.186187	-1.164651
F	2.086607	-0.936715	2.141603
F	4.378039	-2.259604	1.725372
F	5.591606	0.874352	-1.555304
O	0.184830	0.635923	0.477708
O	0.612477	0.784810	-1.705673
C	-1.675478	-1.686259	-0.313357
C	-1.308952	-0.402797	-1.029295
C	-2.475484	-0.441006	-0.054444
C	-0.835347	-2.225592	0.819386
C	-2.237845	-2.778572	-1.191817
C	-3.827115	-0.258998	-0.596542
C	-0.085365	0.388715	-0.799686
C	-4.845617	0.307348	0.038429
C	1.349564	1.408432	0.777425
C	2.623924	0.661888	0.501778
C	3.543521	1.091610	-0.442259
C	2.936441	-0.484693	1.217408
C	4.118201	-1.168111	1.004811
C	4.730776	0.411598	-0.647449
C	5.030315	-0.726252	0.069729
H	-1.584620	-0.391922	-2.077619
H	-2.291600	0.017398	0.910061
H	-0.596664	-1.480289	1.572836
H	-1.385914	-3.023281	1.320968
H	0.096170	-2.655202	0.446879
H	-2.931782	-3.404486	-0.628113
H	-2.762167	-2.397531	-2.067080
H	-1.430139	-3.419034	-1.550166
H	-4.016381	-0.607620	-1.605032
H	1.268375	1.631590	1.839942
H	1.324408	2.356776	0.243412
H	5.958591	-1.259430	-0.094067

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	1.721493
Cl2	C16	1.723330
F3	C19	1.332902
F4	C20	1.334421
F5	C21	1.333447
F6	C22	1.333930
O7	C15	1.328854
O7	C17	1.429407
O8	C15	1.210243
C9	C12	1.509903
C9	C13	1.510330
C9	C11	1.502565
C9	C10	1.514656
C10	C15	1.475255
C10	C11	1.520721
C10	H24	1.084018
C11	H25	1.083613
C11	C14	1.467618
C12	H26	1.086339
C12	H27	1.091337
C12	H28	1.091352
C13	H31	1.091327
C13	H30	1.089124
C13	H29	1.091366
C14	H32	1.083702
C14	C16	1.327133
C17	H34	1.088650
C17	C18	1.502432
C17	H33	1.088730
C18	C19	1.386191
C18	C20	1.387242
C19	C22	1.383508
C20	C21	1.381598
C21	C23	1.378974
C22	C23	1.377959
C23	H35	1.082961

Solvation input


CPCM Dielectric	-0.02661262Eh
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	-2049.15495610	Eh
Nuclear Repulsion	2237.62519880	Eh
Electronic Energy	-4286.78015490	Eh
One Electron Energy	-7271.54744699	Eh
Two Electron Energy	2984.76729209	Eh
Potential Energy	-4092.67700914	Eh
Kinetic Energy	2043.52205304	Eh
Virial Ratio	2.00275647
Dispersion correction	-0.017894756	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.89004	7.24572	0.35568
y	-15.27936	14.35072	-0.92864
z	-4.28978	4.97466	0.68487
μ [Debye]			3.06909

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1549561	Eh
Final Single Point Energy	-2049.17285086
CPCM Dielectric	-0.02661262	Eh
Nuclear Repulsion	2237.6251988	Eh
Dispersion correction	-0.017894756	Eh

Report data

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