Transfluthrin_CONF85_gas

Title:	Transfluthrin_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443489
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_CONF85_gas
Cl	-2.735359	1.331132	2.081823
Cl	-5.432444	1.552056	1.082967
F	2.677231	2.491666	-0.823038
F	2.536153	-2.185404	-0.406835
F	4.082565	-2.033637	1.790433
F	4.245058	2.632687	1.348802
O	0.379489	-0.264527	-1.418624
O	-0.297348	-0.483185	-3.534337
C	-2.158432	-2.002273	-0.863264
C	-1.874664	-0.858720	-1.812726
C	-2.284129	-0.583846	-0.380541
C	-1.038022	-2.842749	-0.300537
C	-3.401941	-2.810088	-1.149416
C	-3.587761	0.041858	-0.124198
C	-0.536405	-0.526346	-2.358764
C	-3.870797	0.860955	0.881391
C	1.694841	0.031013	-1.883625
C	2.570739	0.145251	-0.673201
C	3.016018	1.368321	-0.196785
C	2.947428	-0.994669	0.022654
C	3.744011	-0.919744	1.149058
C	3.823578	1.445658	0.925848
C	4.188700	0.304266	1.607814
H	-2.637949	-0.707773	-2.568233
H	-1.483812	-0.258144	0.272387
H	-0.708900	-3.587074	-1.027919
H	-0.171048	-2.260819	-0.001568
H	-1.391674	-3.378699	0.581868
H	-3.816278	-3.216827	-0.225560
H	-4.186525	-2.234345	-1.638976
H	-3.163409	-3.648682	-1.805234
H	-4.397710	-0.166588	-0.812423
H	1.694776	0.956406	-2.459290
H	2.054169	-0.759575	-2.544842
H	4.814150	0.367932	2.487970

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	1.717941
Cl2	C16	1.719591
F3	C19	1.329990
F4	C20	1.330961
F5	C21	1.329187
F6	C22	1.328749
O7	C15	1.338385
O7	C17	1.426086
O8	C15	1.200410
C9	C10	1.513181
C9	C12	1.509430
C9	C13	1.510219
C9	C11	1.503581
C10	C15	1.483094
C10	H24	1.084518
C10	C11	1.514718
C11	H25	1.083007
C11	C14	1.468562
C12	H28	1.091307
C12	H26	1.091524
C12	H27	1.086126
C13	H31	1.090979
C13	H30	1.089367
C13	H29	1.091156
C14	H32	1.083107
C14	C16	1.327493
C17	H33	1.089836
C17	C18	1.498457
C17	H34	1.091492
C18	C19	1.386054
C18	C20	1.387633
C19	C22	1.385077
C20	C21	1.381645
C21	C23	1.380727
C22	C23	1.378828
C23	H35	1.081626

Total SCF energy

	Value	Units
Total Energy	-2049.15037761	Eh
Nuclear Repulsion	2244.10606062	Eh
Electronic Energy	-4293.25643823	Eh
One Electron Energy	-7284.04604875	Eh
Two Electron Energy	2990.78961052	Eh
Potential Energy	-4092.72343490	Eh
Kinetic Energy	2043.57305729	Eh
Virial Ratio	2.00272920
Dispersion correction	-0.017214238	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.07336	14.34308	0.26973
y	-22.44888	21.78000	-0.66888
z	-15.19645	15.54013	0.34367
μ [Debye]			2.03068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2049.15037761	Eh
Final Single Point Energy	-2049.16759185
Nuclear Repulsion	2244.10606062	Eh
Dispersion correction	-0.017214238	Eh

Report data

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