fluxapyroxad_CONF26_water

Title:	fluxapyroxad_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422387
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_CONF26_water
F	0.490390	2.351324	-0.747587
F	2.153280	3.176283	-1.901404
F	-1.343481	2.114767	2.233227
F	-3.734076	1.360223	-1.698738
F	-2.859534	3.046681	0.212258
O	0.450639	-0.828034	-1.407911
N	0.914408	-1.872805	0.545762
N	4.247983	0.735573	0.397251
N	3.687912	1.687217	-0.341720
C	-1.480639	-2.367912	0.396249
C	-0.152145	-2.794641	0.506109
C	2.312025	-0.083120	-0.182910
C	-1.845247	-0.936362	0.359350
C	2.519531	1.206537	-0.708347
C	1.148492	-0.947369	-0.411978
C	3.466122	-0.341254	0.527937
C	-2.484246	-3.333283	0.339560
C	0.141130	-4.150058	0.599329
C	-2.643345	-0.456652	-0.674348
C	-1.407251	-0.067336	1.355211
C	-2.190290	-4.684640	0.429763
C	1.566919	2.014639	-1.517961
C	-0.872679	-5.094001	0.573835
C	5.578299	0.902894	0.942779
C	-1.752237	1.264535	1.289280
C	-2.977758	0.879253	-0.709389
C	-2.534904	1.755633	0.262072
H	1.564375	-1.956787	1.314513
H	3.787507	-1.208394	1.083090
H	-3.515689	-3.015857	0.252697
H	1.174058	-4.462998	0.683039
H	-2.987373	-1.110154	-1.465072
H	-0.808975	-0.416183	2.185615
H	1.201415	1.501478	-2.404288
H	-2.989561	-5.412570	0.397992
H	-0.630005	-6.145102	0.652234
H	6.256465	0.164588	0.521501
H	5.932342	1.896317	0.689822
H	5.557899	0.796324	2.024428

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	1.365924
F2	C22	1.356564
F3	C25	1.334546
F4	C26	1.334976
F5	C27	1.332168
O6	C15	1.221934
N7	H28	1.010192
N7	C15	1.352218
N7	C11	1.410280
N8	C24	1.447528
N8	N9	1.328678
N8	C16	1.337139
N9	C14	1.315516
C10	C13	1.477713
C10	C17	1.393694
C10	C11	1.399665
C11	C18	1.389912
C12	C16	1.379810
C12	C15	1.467381
C12	C14	1.407962
C13	C20	1.392403
C13	C19	1.391263
C14	C22	1.488615
C16	H29	1.078617
C17	H30	1.082672
C17	C21	1.385898
C18	H31	1.082534
C18	C23	1.385456
C19	C26	1.377571
C19	H32	1.081973
C20	C25	1.377404
C20	H33	1.081295
C21	H35	1.081539
C21	C23	1.387239
C22	H34	1.087430
C23	H36	1.081596
C24	H38	1.084538
C24	H39	1.087078
C24	H37	1.087419
C25	C27	1.381630
C26	C27	1.381267

Solvation input


CPCM Dielectric	-0.04944693Eh
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	-1431.99897151	Eh
Nuclear Repulsion	2553.47226114	Eh
Electronic Energy	-3985.47123265	Eh
One Electron Energy	-7044.31333677	Eh
Two Electron Energy	3058.84210412	Eh
Potential Energy	-2858.70025522	Eh
Kinetic Energy	1426.70128371	Eh
Virial Ratio	2.00371324
Dispersion correction	-0.020588658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.56960	-15.87119	2.69841
y	-29.29026	25.36304	-3.92722
z	7.37824	-4.88883	2.48941
μ [Debye]			13.66477

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99897151	Eh
Final Single Point Energy	-1432.01956017
CPCM Dielectric	-0.04944693	Eh
Nuclear Repulsion	2553.47226114	Eh
Dispersion correction	-0.020588658	Eh

Report data

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