fluxapyroxad_CONF34_water

Title:	fluxapyroxad_CONF34_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422383
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H12F5N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
fluxapyroxad_CONF34_water
F	0.523980	2.349332	0.161140
F	1.478413	2.327691	2.122490
F	-1.572618	1.838794	-2.552426
F	-3.727771	1.633117	1.579679
F	-3.037371	3.022926	-0.624379
O	0.522373	-0.501694	1.464922
N	0.938528	-1.789414	-0.351463
N	4.429169	0.582507	-0.462260
N	3.861305	1.713367	-0.066507
C	-1.437958	-2.302679	-0.043743
C	-0.105669	-2.715524	-0.153342
C	2.412039	0.008672	0.146075
C	-1.841891	-0.889604	-0.196430
C	2.644287	1.387051	0.316998
C	1.207628	-0.763514	0.491740
C	3.601931	-0.466302	-0.361876
C	-2.415194	-3.269430	0.188636
C	0.215361	-4.066087	-0.077143
C	-2.607740	-0.280809	0.792903
C	-1.489932	-0.173133	-1.336589
C	-2.093061	-4.614764	0.269353
C	1.727020	2.452145	0.789718
C	-0.773431	-5.015842	0.120632
C	5.807115	0.552187	-0.902774
C	-1.894487	1.137439	-1.463124
C	-3.000092	1.030046	0.636497
C	-2.649775	1.755533	-0.485570
H	1.579496	-1.973818	-1.108823
H	3.917093	-1.462865	-0.628437
H	-3.449134	-2.960933	0.277789
H	1.251152	-4.368634	-0.163300
H	-2.883718	-0.813479	1.693325
H	-0.915786	-0.626777	-2.132828
H	2.133999	3.447337	0.607706
H	-2.871934	-5.346522	0.435482
H	-0.509605	-6.063426	0.173487
H	6.418361	-0.011910	-0.201881
H	5.877065	0.095968	-1.886865
H	6.176129	1.570708	-0.956447

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C22	1.361244
F2	C22	1.361461
F3	C25	1.334945
F4	C26	1.335217
F5	C27	1.332585
O6	C15	1.218691
N7	H28	1.009177
N7	C15	1.354945
N7	C11	1.409709
N8	C24	1.446965
N8	N9	1.325871
N8	C16	1.339552
N9	C14	1.317077
C10	C13	1.477585
C10	C11	1.399088
C10	C17	1.394130
C11	C18	1.390283
C12	C15	1.471856
C12	C16	1.378208
C12	C14	1.408220
C13	C19	1.391379
C13	C20	1.391822
C14	C22	1.482993
C16	H29	1.078666
C17	C21	1.385716
C17	H30	1.082659
C18	H31	1.082507
C18	C23	1.385229
C19	H32	1.081971
C19	C26	1.377223
C20	H33	1.081403
C20	C25	1.377416
C21	H35	1.081532
C21	C23	1.387229
C22	H34	1.090490
C23	H36	1.081587
C24	H38	1.086952
C24	H39	1.084637
C24	H37	1.087694
C25	C27	1.381344
C26	C27	1.381335

Solvation input


CPCM Dielectric	-0.05129975Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1431.99874121	Eh
Nuclear Repulsion	2556.19823239	Eh
Electronic Energy	-3988.19697361	Eh
One Electron Energy	-7050.30247581	Eh
Two Electron Energy	3062.10550220	Eh
Potential Energy	-2858.70436750	Eh
Kinetic Energy	1426.70562628	Eh
Virial Ratio	2.00371003
Dispersion correction	-0.020497336	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.58682	-18.26800	3.31881
y	-27.68451	24.27269	-3.41182
z	-4.35675	1.94101	-2.41574
μ [Debye]			13.56730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99874121	Eh
Final Single Point Energy	-1432.01923855
CPCM Dielectric	-0.05129975	Eh
Nuclear Repulsion	2556.19823239	Eh
Dispersion correction	-0.020497336	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License