Transfluthrin_CONF2_gas

Title:	Transfluthrin_CONF2_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443522
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_CONF2_gas
Cl	-2.830890	0.940097	2.497461
Cl	-4.666567	2.481648	0.893401
F	1.772236	1.854600	-1.466123
F	3.631140	-2.293286	-0.265595
F	4.801159	-1.155673	1.852907
F	2.922674	2.981925	0.683830
O	0.606136	-0.693395	-2.161983
O	0.392073	-1.858254	-0.267654
C	-2.634676	-1.950534	-1.003127
C	-1.545838	-0.961997	-1.358070
C	-2.412407	-0.755945	-0.125098
C	-2.303468	-3.309932	-0.435796
C	-3.817250	-1.986297	-1.942918
C	-3.332509	0.386617	-0.090954
C	-0.106206	-1.242218	-1.170440
C	-3.571361	1.157615	0.963304
C	2.014493	-0.875992	-2.123639
C	2.665128	-0.249813	-0.920881
C	2.505702	1.100995	-0.649986
C	3.443439	-0.995669	-0.049148
C	4.050164	-0.409833	1.047024
C	3.099888	1.684268	0.454138
C	3.878671	0.933089	1.310541
H	-1.764177	-0.319740	-2.203737
H	-1.907016	-0.974251	0.808655
H	-3.189098	-3.722041	0.050604
H	-2.011940	-4.000688	-1.228919
H	-1.501103	-3.283515	0.295619
H	-4.011358	-1.031955	-2.431302
H	-3.644785	-2.719680	-2.731951
H	-4.723620	-2.277906	-1.410126
H	-3.862564	0.642063	-1.000072
H	2.377910	-0.403211	-3.035434
H	2.261584	-1.936194	-2.177014
H	4.346724	1.389873	2.171760

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	1.717338
Cl2	C16	1.719717
F3	C19	1.331155
F4	C20	1.328868
F5	C21	1.330308
F6	C22	1.329691
O7	C17	1.420662
O7	C15	1.338580
O8	C15	1.201168
C9	C12	1.509810
C9	C13	1.510949
C9	C11	1.499127
C9	C10	1.512864
C10	H24	1.084121
C10	C11	1.521059
C10	C15	1.478604
C11	H25	1.083961
C11	C14	1.467379
C12	H28	1.086027
C12	H27	1.091410
C12	H26	1.091219
C13	H30	1.090948
C13	H29	1.089479
C13	H31	1.091059
C14	C16	1.327761
C14	H32	1.082916
C17	H34	1.089923
C17	H33	1.089479
C17	C18	1.504012
C18	C19	1.386897
C18	C20	1.386358
C19	C22	1.382879
C20	C21	1.383081
C21	C23	1.379235
C22	C23	1.379927
C23	H35	1.081399

Total SCF energy

	Value	Units
Total Energy	-2049.15091246	Eh
Nuclear Repulsion	2263.17626435	Eh
Electronic Energy	-4312.32717681	Eh
One Electron Energy	-7322.94261510	Eh
Two Electron Energy	3010.61543829	Eh
Potential Energy	-4092.73780106	Eh
Kinetic Energy	2043.58688860	Eh
Virial Ratio	2.00272268
Dispersion correction	-0.016899120	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.69053	18.51521	-0.17531
y	-23.37828	23.00602	-0.37226
z	-17.56563	16.54898	-1.01665
μ [Debye]			2.78775

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15091246	Eh
Final Single Point Energy	-2049.16781158
Nuclear Repulsion	2263.17626435	Eh
Dispersion correction	-0.016899120	Eh

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