Transfluthrin_CONF74_water

Title:	Transfluthrin_CONF74_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403276
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_CONF74_water
Cl	-1.740910	-0.473368	1.805773
Cl	-4.453312	0.085810	2.617557
F	4.099169	1.573051	-1.848645
F	1.156125	-0.995118	0.775474
F	2.488031	-0.269052	2.974732
F	5.466523	2.233096	0.345355
O	0.444304	0.201662	-1.678053
O	-0.241429	-1.923566	-1.908868
C	-3.023003	-0.504199	-2.346930
C	-1.824126	-0.187596	-1.461639
C	-2.932536	-1.094018	-0.981658
C	-2.885531	-1.412438	-3.542445
C	-3.961494	0.654150	-2.578911
C	-3.818953	-0.658120	0.120190
C	-0.488366	-0.758561	-1.705626
C	-3.393728	-0.383691	1.344935
C	1.819916	-0.147555	-1.826431
C	2.576220	0.276895	-0.600768
C	3.685063	1.104150	-0.670566
C	2.202998	-0.176843	0.655475
C	2.896320	0.188177	1.791404
C	4.393340	1.452114	0.465871
C	4.004660	1.004821	1.709118
H	-1.815352	0.819510	-1.061475
H	-2.675241	-2.150085	-0.952734
H	-2.439353	-0.882557	-4.385692
H	-2.286845	-2.298363	-3.343016
H	-3.874429	-1.752676	-3.854611
H	-4.969992	0.294384	-2.790428
H	-4.017909	1.323497	-1.720135
H	-3.634180	1.243695	-3.436704
H	-4.883411	-0.590455	-0.074623
H	2.190218	0.366276	-2.710850
H	1.945981	-1.217333	-1.991843
H	4.557812	1.283321	2.596852

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	1.718203
Cl2	C16	1.721254
F3	C19	1.333875
F4	C20	1.334135
F5	C21	1.332675
F6	C22	1.332734
O7	C17	1.426982
O7	C15	1.338903
O8	C15	1.208107
C9	C10	1.523576
C9	C13	1.508759
C9	C11	1.489979
C9	C12	1.507665
C10	H24	1.083730
C10	C11	1.510151
C10	C15	1.473019
C11	C14	1.479801
C11	H25	1.087343
C12	H26	1.091290
C12	H28	1.091388
C12	H27	1.087686
C13	H31	1.091103
C13	H30	1.090277
C13	H29	1.091439
C14	H32	1.084252
C14	C16	1.325190
C17	H34	1.089807
C17	H33	1.087816
C17	C18	1.501467
C18	C19	1.385191
C18	C20	1.386838
C19	C22	1.383555
C20	C21	1.379953
C21	C23	1.379165
C22	C23	1.377246
C23	H35	1.082410

Solvation input


CPCM Dielectric	-0.02335705Eh
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	-2049.15260410	Eh
Nuclear Repulsion	2295.23210427	Eh
Electronic Energy	-4344.38470838	Eh
One Electron Energy	-7387.39827544	Eh
Two Electron Energy	3043.01356706	Eh
Potential Energy	-4092.70678487	Eh
Kinetic Energy	2043.55418076	Eh
Virial Ratio	2.00273955
Dispersion correction	-0.018021565	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.51756	24.10219	-0.41537
y	-5.14435	5.92083	0.77648
z	-30.36422	29.46046	-0.90376
μ [Debye]			3.20733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.1526041	Eh
Final Single Point Energy	-2049.17062567
CPCM Dielectric	-0.02335705	Eh
Nuclear Repulsion	2295.23210427	Eh
Dispersion correction	-0.018021565	Eh

Report data

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