fluxapyroxad_CONF8_water

Title:	fluxapyroxad_CONF8_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422380
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_CONF8_water
F	3.684148	-1.684589	-1.664963
F	2.423321	-0.395310	-2.885773
F	-1.831473	2.908667	-1.021998
F	-3.545732	1.325580	3.014854
F	-2.984613	3.379898	1.364859
O	0.645556	-0.866359	1.530657
N	0.581596	-1.306523	-0.680293
N	3.504757	1.971363	0.579791
N	3.955692	1.453546	-0.554025
C	-1.746347	-1.857336	-0.147747
C	-0.482407	-2.234869	-0.612610
C	2.176468	0.281920	0.176540
C	-2.053772	-0.468683	0.251243
C	3.167799	0.432498	-0.820420
C	1.081995	-0.676757	0.404209
C	2.451327	1.304494	1.060689
C	-2.745275	-2.827260	-0.082693
C	-0.250249	-3.538606	-1.031341
C	-2.659069	-0.223697	1.480423
C	-1.772492	0.593617	-0.604648
C	-2.512248	-4.128298	-0.499595
C	3.483072	-0.385172	-2.015053
C	-1.263434	-4.483293	-0.987515
C	4.117395	3.150828	1.153744
C	-2.087501	1.876960	-0.215574
C	-2.968452	1.070044	1.839620
C	-2.684390	2.133575	1.004482
H	0.951645	-1.099403	-1.595780
H	1.961565	1.598323	1.974594
H	-3.729151	-2.550071	0.274028
H	0.735349	-3.813626	-1.384147
H	-2.877769	-1.031163	2.166673
H	-1.330896	0.433144	-1.578582
H	4.357856	-0.015177	-2.548006
H	-3.308894	-4.858351	-0.452287
H	-1.071269	-5.493881	-1.321097
H	4.321623	2.985853	2.208307
H	5.051702	3.342593	0.636753
H	3.463738	4.013290	1.044049

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	1.360691
F2	C22	1.371615
F3	C25	1.334275
F4	C26	1.334064
F5	C27	1.331663
O6	C15	1.222830
N7	H28	1.008936
N7	C15	1.350240
N7	C11	1.413687
N8	N9	1.325525
N8	C24	1.447717
N8	C16	1.336298
N9	C14	1.316921
C10	C13	1.477180
C10	C17	1.393859
C10	C11	1.398633
C11	C18	1.388871
C12	C14	1.413980
C12	C16	1.379465
C12	C15	1.472673
C13	C20	1.392892
C13	C19	1.391864
C14	C22	1.481597
C16	H29	1.077694
C17	H30	1.082634
C17	C21	1.385932
C18	H31	1.082364
C18	C23	1.385965
C19	C26	1.377863
C19	H32	1.082021
C20	H33	1.081345
C20	C25	1.377526
C21	H35	1.081601
C21	C23	1.386948
C22	H34	1.089120
C23	H36	1.081431
C24	H39	1.087723
C24	H37	1.086752
C24	H38	1.084889
C25	C27	1.382268
C26	C27	1.381754

Solvation input


CPCM Dielectric	-0.03655698Eh
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	-1431.99971093	Eh
Nuclear Repulsion	2515.40749403	Eh
Electronic Energy	-3947.40720496	Eh
One Electron Energy	-6967.23712941	Eh
Two Electron Energy	3019.82992445	Eh
Potential Energy	-2858.68786159	Eh
Kinetic Energy	1426.68815067	Eh
Virial Ratio	2.00372300
Dispersion correction	-0.019919243	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.00667	-8.95269	1.05398
y	-11.12083	11.38434	0.26351
z	0.64865	-1.38380	-0.73515
μ [Debye]			3.33425

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.99971093	Eh
Final Single Point Energy	-1432.01963017
CPCM Dielectric	-0.03655698	Eh
Nuclear Repulsion	2515.40749403	Eh
Dispersion correction	-0.019919243	Eh

Report data

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