oxyfluorfen_CONF6_gas

Title:	oxyfluorfen_CONF6_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362960
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H11ClF3NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
oxyfluorfen_CONF6_gas
Cl	-0.996672	1.631899	1.647672
F	-5.116788	-1.613608	1.832662
F	-6.101062	-0.455463	0.313837
F	-5.405205	-2.438528	-0.137221
O	-0.208390	0.929349	-1.111762
O	4.469645	1.498297	-0.824690
O	5.582042	-0.062556	0.973637
O	4.888909	-2.073465	0.727938
N	4.753669	-0.873635	0.649034
C	0.977665	0.443278	-0.658251
C	3.361331	0.817430	-0.559549
C	-1.369083	0.358785	-0.695023
C	2.089793	1.213594	-0.963870
C	3.475222	-0.389886	0.155138
C	-3.783596	-0.754467	0.100998
C	1.095314	-0.753399	0.033487
C	2.356465	-1.158111	0.422345
C	-1.873447	0.617261	0.576911
C	-2.079570	-0.453416	-1.561619
C	-3.077921	0.063211	0.973354
C	-3.287927	-1.004741	-1.170704
C	4.441926	2.667368	-1.626471
C	-5.105857	-1.321161	0.529417
C	4.359608	2.359774	-3.108379
H	1.936030	2.127464	-1.519805
H	0.237386	-1.367727	0.266108
H	2.474432	-2.090498	0.955179
H	-1.679744	-0.645798	-2.548182
H	-3.448480	0.274104	1.967106
H	-3.826244	-1.637636	-1.861745
H	3.638967	3.340247	-1.309027
H	5.381108	3.170807	-1.401030
H	4.433595	3.287135	-3.677004
H	5.181141	1.713392	-3.414628
H	3.424835	1.874118	-3.387195

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	C18	1.716028
F2	C23	1.335699
F3	C23	1.336541
F4	C23	1.335112
O5	C10	1.359656
O5	C12	1.358831
O6	C22	1.417867
O6	C11	1.327494
O7	N9	1.203918
O8	N9	1.210003
N9	C14	1.453401
C10	C16	1.387220
C10	C13	1.386946
C11	C14	1.407608
C11	C13	1.391844
C12	C18	1.392483
C12	C19	1.383998
C13	H25	1.080678
C14	C17	1.383180
C15	C23	1.501019
C15	C21	1.387642
C15	C20	1.388373
C16	C17	1.380400
C16	H26	1.080533
C17	H27	1.080358
C18	C20	1.383798
C19	C21	1.384522
C19	H28	1.081748
C20	H29	1.081357
C21	H30	1.080684
C22	H31	1.094660
C22	H32	1.089191
C22	C24	1.515731
C24	H33	1.090324
C24	H35	1.089679
C24	H34	1.089273

Total SCF energy

	Value	Units
Total Energy	-1693.64942625	Eh
Nuclear Repulsion	2191.56426446	Eh
Electronic Energy	-3885.21369071	Eh
One Electron Energy	-6682.69972186	Eh
Two Electron Energy	2797.48603115	Eh
Potential Energy	-3382.10490229	Eh
Kinetic Energy	1688.45547603	Eh
Virial Ratio	2.00307615
Dispersion correction	-0.016509432	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.84658	-34.84833	-1.00175
y	11.28426	-10.26147	1.02279
z	-18.93452	17.49957	-1.43494
μ [Debye]			5.15219

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1693.64942625	Eh
Final Single Point Energy	-1693.66593569
Nuclear Repulsion	2191.56426446	Eh
Dispersion correction	-0.016509432	Eh

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