fluxapyroxad_CONF33_water

Title:	fluxapyroxad_CONF33_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422384
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_CONF33_water
F	0.409867	2.311375	0.698924
F	1.572999	2.002689	2.520423
F	-1.320174	1.852932	-2.589400
F	-3.662436	1.684674	1.439718
F	-2.821152	3.069670	-0.713129
O	0.509225	-0.615932	1.496174
N	0.946873	-1.854322	-0.344412
N	4.237755	0.768320	-0.618733
N	3.688415	1.807761	-0.005084
C	-1.445099	-2.317248	-0.125103
C	-0.119463	-2.762637	-0.182350
C	2.333376	0.020251	0.146089
C	-1.798804	-0.891063	-0.283425
C	2.541113	1.374824	0.475367
C	1.188622	-0.827898	0.506366
C	3.464876	-0.322863	-0.564130
C	-2.454676	-3.258980	0.063808
C	0.166088	-4.119744	-0.094963
C	-2.583393	-0.263884	0.679220
C	-1.369329	-0.176148	-1.398496
C	-2.168087	-4.612194	0.153646
C	1.673412	2.332959	1.203265
C	-0.853645	-5.045236	0.059965
C	5.529940	0.876884	-1.261715
C	-1.716749	1.150652	-1.525607
C	-2.917766	1.063159	0.522335
C	-2.490383	1.786590	-0.573846
H	1.571693	-2.011055	-1.120627
H	3.776934	-1.256261	-1.005419
H	-3.483766	-2.925950	0.111931
H	1.196725	-4.447476	-0.139347
H	-2.918151	-0.795437	1.560077
H	-0.778195	-0.642966	-2.174549
H	2.059308	3.350780	1.134588
H	-2.971022	-5.324771	0.285175
H	-0.618010	-6.099053	0.121372
H	5.437566	0.698796	-2.330388
H	5.913286	1.878383	-1.099526
H	6.224342	0.156568	-0.836414

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	1.360651
F2	C22	1.361641
F3	C25	1.334962
F4	C26	1.335068
F5	C27	1.332330
O6	C15	1.219110
N7	C15	1.354921
N7	H28	1.008700
N7	C11	1.410097
N8	C24	1.447396
N8	N9	1.326189
N8	C16	1.338284
N9	C14	1.317031
C10	C17	1.393482
C10	C13	1.477896
C10	C11	1.399628
C11	C18	1.389574
C12	C15	1.469564
C12	C16	1.379286
C12	C14	1.409414
C13	C19	1.391265
C13	C20	1.392457
C14	C22	1.483497
C16	H29	1.078586
C17	C21	1.386143
C17	H30	1.082705
C18	H31	1.082400
C18	C23	1.385783
C19	H32	1.081906
C19	C26	1.377484
C20	C25	1.377409
C20	H33	1.081488
C21	H35	1.081559
C21	C23	1.387105
C22	H34	1.090684
C23	H36	1.081584
C24	H37	1.087341
C24	H38	1.084555
C24	H39	1.087166
C25	C27	1.381584
C26	C27	1.381167

Solvation input


CPCM Dielectric	-0.05188987Eh
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	-1431.99879016	Eh
Nuclear Repulsion	2566.02506876	Eh
Electronic Energy	-3998.02385892	Eh
One Electron Energy	-7069.93864812	Eh
Two Electron Energy	3071.91478920	Eh
Potential Energy	-2858.70286805	Eh
Kinetic Energy	1426.70407788	Eh
Virial Ratio	2.00371115
Dispersion correction	-0.020668143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.88828	-16.75557	3.13271
y	-26.43243	23.33900	-3.09342
z	-6.46676	3.62606	-2.84070
μ [Debye]			13.31783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99879016	Eh
Final Single Point Energy	-1432.01945831
CPCM Dielectric	-0.05188987	Eh
Nuclear Repulsion	2566.02506876	Eh
Dispersion correction	-0.020668143	Eh

Report data

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