fluxapyroxad_CONF7_water

Title:	fluxapyroxad_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422381
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_CONF7_water
F	0.536029	1.643611	-1.066566
F	0.483793	1.586619	1.109851
F	-2.622877	1.887869	-2.518594
F	-3.036267	2.083834	2.119807
F	-3.230041	3.263850	-0.289626
O	2.679822	-2.518512	0.097446
N	0.714873	-1.386901	0.018326
N	4.641721	1.038806	0.046367
N	3.642154	1.909326	0.054653
C	-1.581080	-2.063489	0.084167
C	-0.223335	-2.427037	0.085003
C	2.830031	-0.194869	0.044168
C	-2.003604	-0.643293	-0.014278
C	2.537668	1.193234	0.052994
C	2.068924	-1.459357	0.054127
C	4.212830	-0.223669	0.041318
C	-2.559712	-3.043379	0.178655
C	0.110543	-3.780562	0.163421
C	-2.317359	0.067389	1.139804
C	-2.102527	-0.033734	-1.261388
C	-2.225056	-4.385511	0.264219
C	1.262921	1.948166	0.049357
C	-0.886893	-4.740984	0.251346
C	6.019140	1.486283	0.048126
C	-2.516410	1.278857	-1.337811
C	-2.728042	1.378674	1.031335
C	-2.832409	1.996871	-0.200337
H	0.304542	-0.469294	-0.029295
H	4.900253	-1.053110	0.035569
H	-3.599502	-2.742735	0.181109
H	1.137983	-4.099523	0.159369
H	-2.239354	-0.391680	2.116187
H	-1.860625	-0.572536	-2.167825
H	1.423428	3.025398	0.080242
H	-2.998949	-5.137153	0.336516
H	-0.601131	-5.782737	0.311853
H	6.028947	2.570982	0.049095
H	6.531655	1.122646	0.935116
H	6.533396	1.124754	-0.838714

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	1.366166
F2	C22	1.364699
F3	C25	1.332846
F4	C26	1.333051
F5	C27	1.330909
O6	C15	1.223471
N7	H28	1.006301
N7	C15	1.356461
N7	C11	1.402342
N8	C16	1.333348
N8	C24	1.448282
N8	N9	1.325522
N9	C14	1.316313
C10	C11	1.405574
C10	C13	1.484983
C10	C17	1.388104
C11	C18	1.396300
C12	C15	1.475911
C12	C16	1.383102
C12	C14	1.418585
C13	C19	1.391192
C13	C20	1.391629
C14	C22	1.481525
C16	H29	1.077291
C17	H30	1.082384
C17	C21	1.385869
C18	H31	1.075819
C18	C23	1.387451
C19	H32	1.081736
C19	C26	1.378367
C20	H33	1.081874
C20	C25	1.378417
C21	C23	1.384632
C21	H35	1.081251
C22	H34	1.089562
C23	H36	1.081929
C24	H38	1.087039
C24	H37	1.084744
C24	H39	1.087036
C25	C27	1.381755
C26	C27	1.382055

Solvation input


CPCM Dielectric	-0.03069714Eh
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	-1431.99838370	Eh
Nuclear Repulsion	2546.60999905	Eh
Electronic Energy	-3978.60838275	Eh
One Electron Energy	-7029.25453263	Eh
Two Electron Energy	3050.64614989	Eh
Potential Energy	-2858.67451485	Eh
Kinetic Energy	1426.67613115	Eh
Virial Ratio	2.00373053
Dispersion correction	-0.020770229	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.98152	-20.22603	1.75549
y	-21.43331	21.43824	0.00492
z	1.69238	-1.61512	0.07726
μ [Debye]			4.46645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1431.9983837	Eh
Final Single Point Energy	-1432.01915393
CPCM Dielectric	-0.03069714	Eh
Nuclear Repulsion	2546.60999905	Eh
Dispersion correction	-0.020770229	Eh

Report data

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