flutriafol_CONF3_water

Title:	flutriafol_CONF3_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/208994
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C16H13F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

35
flutriafol_CONF3_water
F	-0.844889	0.983757	-1.894147
F	5.600572	-0.402575	-0.233114
O	-0.224042	-1.083248	1.772819
N	-1.959405	-1.528427	-0.603192
N	-2.668303	-1.727501	0.514239
N	-4.037462	-1.388377	-1.222542
C	0.013137	-0.509480	0.509172
C	-0.515834	-1.481906	-0.570176
C	1.526098	-0.435391	0.332949
C	-0.633759	0.880996	0.464351
C	2.345417	-1.350641	0.991022
C	2.120720	0.484758	-0.526449
C	-1.037167	1.548152	-0.684382
C	-0.830887	1.565392	1.665733
C	3.720726	-1.344576	0.808362
C	3.492730	0.501917	-0.725152
C	-1.624639	2.799069	-0.674196
C	-1.407249	2.824174	1.709047
C	-2.789024	-1.320049	-1.623312
C	4.271083	-0.415665	-0.049711
C	-1.813842	3.443269	0.536216
C	-3.903935	-1.633438	0.092024
H	-0.164561	-1.234806	-1.566526
H	-0.129390	-2.474943	-0.335512
H	1.921825	-2.086062	1.659177
H	1.532364	1.217370	-1.059536
H	-0.526937	1.099895	2.592025
H	-1.164751	-1.322002	1.816064
H	4.348887	-2.055432	1.328661
H	3.943793	1.221858	-1.394850
H	-1.923239	3.256953	-1.607981
H	-1.541217	3.317491	2.662064
H	-2.451229	-1.148516	-2.632371
H	-2.271628	4.422764	0.558414
H	-4.740821	-1.748729	0.762228

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	C13	1.348719
F2	C20	1.342143
O3	C7	1.407930
O3	H28	0.971497
N4	C8	1.444698
N4	N5	1.338215
N4	C19	1.331290
N5	C22	1.309160
N6	C22	1.343863
N6	C19	1.312967
C7	C8	1.546097
C7	C10	1.534245
C7	C9	1.524990
C8	H24	1.091113
C8	H23	1.084972
C9	C11	1.393566
C9	C12	1.392413
C10	C14	1.396630
C10	C13	1.388316
C11	C15	1.387399
C11	H25	1.080141
C12	C16	1.386430
C12	H26	1.080308
C13	C17	1.382035
C14	C18	1.385136
C14	H27	1.080319
C15	C20	1.379151
C15	H29	1.081949
C16	C20	1.379859
C16	H30	1.081789
C17	C21	1.384156
C17	H31	1.082023
C18	C21	1.387130
C18	H32	1.081458
C19	H33	1.077835
C21	H34	1.081421
C22	H35	1.078352

Solvation input


CPCM Dielectric	-0.02687727Eh
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	-1056.79149079	Eh
Nuclear Repulsion	1809.40511603	Eh
Electronic Energy	-2866.19660683	Eh
One Electron Energy	-5037.71064528	Eh
Two Electron Energy	2171.51403845	Eh
Potential Energy	-2109.41180921	Eh
Kinetic Energy	1052.62031841	Eh
Virial Ratio	2.00396266
Dispersion correction	-0.018697713	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.34009	7.38485	0.04477
y	1.80620	-1.30376	0.50244
z	4.61795	-5.03756	-0.41961
μ [Debye]			1.66779

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1056.79149079	Eh
Final Single Point Energy	-1056.81018851
CPCM Dielectric	-0.02687727	Eh
Nuclear Repulsion	1809.40511603	Eh
Dispersion correction	-0.018697713	Eh

Report data

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