Transfluthrin_CONF70_water

Title:	Transfluthrin_CONF70_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464943
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_CONF70_water
Cl	-1.279744	1.723716	0.609910
Cl	-3.650994	2.995266	-0.441854
F	1.294677	0.385849	1.787919
F	3.631735	-1.716761	-1.710017
F	4.853605	0.589461	-2.270243
F	2.489727	2.701863	1.197185
O	0.363700	-1.864174	-0.080496
O	-0.546435	-2.166252	1.949906
C	-3.253456	-2.152304	0.329475
C	-1.903402	-1.495781	0.092132
C	-2.988125	-0.799215	0.889193
C	-3.394946	-3.315684	1.277535
C	-4.120469	-2.270705	-0.899714
C	-3.604755	0.425478	0.333704
C	-0.660557	-1.882674	0.781017
C	-2.937432	1.560522	0.183027
C	1.704486	-2.002870	0.397759
C	2.436562	-0.735086	0.068511
C	2.173616	0.422688	0.784962
C	3.345358	-0.644008	-0.972078
C	3.974416	0.552122	-1.269163
C	2.789078	1.618944	0.480123
C	3.701807	1.696020	-0.551414
H	-1.752657	-1.130346	-0.916769
H	-2.807874	-0.766613	1.960854
H	-2.850270	-3.178085	2.208374
H	-4.447488	-3.449542	1.532630
H	-3.048894	-4.240423	0.813236
H	-5.176200	-2.282681	-0.623260
H	-3.967101	-1.450452	-1.601288
H	-3.905784	-3.200750	-1.428097
H	-4.651543	0.405365	0.053264
H	2.147971	-2.861269	-0.101525
H	1.731172	-2.197460	1.468871
H	4.189641	2.631097	-0.794709

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	1.719532
Cl2	C16	1.719924
F3	C19	1.334097
F4	C20	1.333178
F5	C21	1.332865
F6	C22	1.332855
O7	C17	1.430270
O7	C15	1.338525
O8	C15	1.208198
C9	C10	1.519868
C9	C13	1.508853
C9	C12	1.507412
C9	C11	1.488131
C10	H24	1.083581
C10	C11	1.515630
C10	C15	1.472723
C11	H25	1.087203
C11	C14	1.479417
C12	H28	1.091086
C12	H26	1.087229
C12	H27	1.091254
C13	H31	1.090991
C13	H29	1.091393
C13	H30	1.090203
C14	C16	1.325273
C14	H32	1.083889
C17	H34	1.088971
C17	C18	1.500538
C17	H33	1.087572
C18	C20	1.384569
C18	C19	1.386681
C19	C22	1.379402
C20	C21	1.383727
C21	C23	1.377673
C22	C23	1.379523
C23	H35	1.082379

Solvation input


CPCM Dielectric	-0.02392682Eh
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	-2049.15254235	Eh
Nuclear Repulsion	2327.60785513	Eh
Electronic Energy	-4376.76039748	Eh
One Electron Energy	-7452.13710129	Eh
Two Electron Energy	3075.37670382	Eh
Potential Energy	-4092.71301365	Eh
Kinetic Energy	2043.56047130	Eh
Virial Ratio	2.00273644
Dispersion correction	-0.018614174	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.74519	27.25471	-0.49047
y	-28.71741	28.10163	-0.61579
z	2.57366	-3.44860	-0.87494
μ [Debye]			2.99164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15254235	Eh
Final Single Point Energy	-2049.17115652
CPCM Dielectric	-0.02392682	Eh
Nuclear Repulsion	2327.60785513	Eh
Dispersion correction	-0.018614174	Eh

Report data

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