Transfluthrin_CONF15_octanol

Title:	Transfluthrin_CONF15_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443479
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_CONF15_octanol
Cl	-5.466415	0.998443	1.034036
Cl	-6.362602	0.162302	-1.576596
F	4.248413	2.540193	-1.050521
F	1.960565	-1.083975	0.915502
F	4.246265	-2.415011	1.102743
F	6.545465	1.204817	-0.803366
O	0.658388	0.743181	-0.604276
O	-0.381902	0.995735	1.366321
C	-1.878527	-1.594409	0.400226
C	-1.346608	-0.378934	-0.335194
C	-2.751251	-0.384013	0.237764
C	-1.409764	-1.932314	1.793885
C	-2.122273	-2.819168	-0.448408
C	-3.893428	-0.365424	-0.683411
C	-0.336666	0.517654	0.261040
C	-5.074040	0.186751	-0.432692
C	1.749209	1.567004	-0.210269
C	3.020223	0.768556	-0.100108
C	4.224628	1.315003	-0.520688
C	3.069345	-0.500778	0.457214
C	4.260221	-1.194248	0.568292
C	5.416960	0.627017	-0.393875
C	5.449106	-0.639893	0.146727
H	-1.263507	-0.501904	-1.409142
H	-2.868335	0.204944	1.140455
H	-1.306764	-1.062824	2.439176
H	-2.132743	-2.602608	2.263859
H	-0.451102	-2.453475	1.768879
H	-2.928026	-3.423769	-0.027080
H	-2.385177	-2.582777	-1.479278
H	-1.224214	-3.439246	-0.477160
H	-3.773927	-0.838312	-1.650973
H	1.546499	2.076286	0.732924
H	1.849575	2.331133	-0.979516
H	6.381386	-1.181635	0.241561

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	1.721654
Cl2	C16	1.723226
F3	C19	1.335058
F4	C20	1.333994
F5	C21	1.332702
F6	C22	1.332313
O7	C17	1.422609
O7	C15	1.337822
O8	C15	1.205095
C9	C12	1.508709
C9	C13	1.509843
C9	C10	1.516957
C9	C11	1.501033
C10	C11	1.517013
C10	H24	1.084155
C10	C15	1.476261
C11	H25	1.084173
C11	C14	1.467473
C12	H28	1.091452
C12	H26	1.087668
C12	H27	1.092185
C13	H31	1.091711
C13	H30	1.089813
C13	H29	1.091924
C14	H32	1.083550
C14	C16	1.327254
C17	H33	1.090904
C17	C18	1.505035
C17	H34	1.088902
C18	C19	1.387834
C18	C20	1.387166
C19	C22	1.382412
C20	C21	1.382543
C21	C23	1.377851
C22	C23	1.377804
C23	H35	1.082416

Solvation input


CPCM Dielectric	-0.01984907Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2049.16634346	Eh
Nuclear Repulsion	2195.16190959	Eh
Electronic Energy	-4244.32825305	Eh
One Electron Energy	-7186.60724064	Eh
Two Electron Energy	2942.27898759	Eh
Potential Energy	-4092.69102332	Eh
Kinetic Energy	2043.52467986	Eh
Virial Ratio	2.00276075
Dispersion correction	-0.016735452	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.89828	8.94499	1.04670
y	-14.42887	13.53385	-0.89502
z	2.89271	-3.75277	-0.86007
μ [Debye]			4.12708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.16634346	Eh
Final Single Point Energy	-2049.18307891
CPCM Dielectric	-0.01984907	Eh
Nuclear Repulsion	2195.16190959	Eh
Dispersion correction	-0.016735452	Eh

Report data

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