Transfluthrin_CONF87_water

Title:	Transfluthrin_CONF87_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464958
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C15H12Cl2F4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
Transfluthrin_CONF87_water
Cl	-4.172534	0.345087	1.917837
Cl	-6.272969	0.112485	-0.045332
F	3.584806	1.435102	-2.031140
F	1.499410	0.477615	2.076914
F	3.544101	-1.123448	2.737131
F	5.603403	-0.174948	-1.372883
O	0.103589	1.196249	-0.451132
O	0.746834	0.467423	-2.461181
C	-1.470364	-1.619707	-1.013673
C	-1.344377	-0.249243	-1.630764
C	-2.254820	-0.457649	-0.447774
C	-0.339355	-2.153883	-0.169677
C	-2.159591	-2.680784	-1.833154
C	-3.704014	-0.341971	-0.649291
C	-0.065239	0.494927	-1.566806
C	-4.586250	-0.007726	0.283672
C	1.328375	1.919733	-0.301547
C	2.478839	1.006238	0.009895
C	3.543572	0.810957	-0.855201
C	2.507378	0.324406	1.217384
C	3.556940	-0.505770	1.556037
C	4.594987	-0.021998	-0.514856
C	4.614512	-0.688620	0.690439
H	-1.821784	-0.144220	-2.600094
H	-1.889280	-0.095585	0.505478
H	0.086297	-1.404520	0.496609
H	-0.695801	-2.975622	0.453514
H	0.463535	-2.541923	-0.799246
H	-2.642947	-3.414758	-1.186135
H	-2.914220	-2.275105	-2.505720
H	-1.428903	-3.210841	-2.446358
H	-4.093775	-0.538084	-1.641281
H	1.152944	2.599681	0.529637
H	1.526466	2.528096	-1.182070
H	5.440158	-1.338295	0.950227

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	1.722247
Cl2	C16	1.722706
F3	C19	1.331950
F4	C20	1.333516
F5	C21	1.332919
F6	C22	1.332857
O7	C17	1.430352
O7	C15	1.328565
O8	C15	1.208357
C9	C11	1.511950
C9	C12	1.508925
C9	C13	1.507471
C9	C10	1.508259
C10	C11	1.507251
C10	C15	1.481241
C10	H24	1.085609
C11	C14	1.467704
C11	H25	1.083236
C12	H26	1.089340
C12	H27	1.091181
C12	H28	1.091588
C13	H29	1.091322
C13	H31	1.091277
C13	H30	1.089213
C14	C16	1.326831
C14	H32	1.083706
C17	H33	1.088105
C17	C18	1.501678
C17	H34	1.088424
C18	C19	1.385706
C18	C20	1.386989
C19	C22	1.383879
C20	C21	1.380383
C21	C23	1.378823
C22	C23	1.377499
C23	H35	1.082247

Solvation input


CPCM Dielectric	-0.02732600Eh
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	-2049.15490518	Eh
Nuclear Repulsion	2262.99712240	Eh
Electronic Energy	-4312.15202758	Eh
One Electron Energy	-7322.26181290	Eh
Two Electron Energy	3010.10978533	Eh
Potential Energy	-4092.70073148	Eh
Kinetic Energy	2043.54582630	Eh
Virial Ratio	2.00274478
Dispersion correction	-0.018419361	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.38137	5.70643	0.32506
y	-13.06570	12.70192	-0.36378
z	-12.36666	12.66109	0.29443
μ [Debye]			1.44836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15490518	Eh
Final Single Point Energy	-2049.17332454
CPCM Dielectric	-0.027326	Eh
Nuclear Repulsion	2262.9971224	Eh
Dispersion correction	-0.018419361	Eh

Report data

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