Metaflumizone_E_CONF108_water

Title:	Metaflumizone_E_CONF108_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346570
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H16F6N4O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
Metaflumizone_E_CONF108_water
F	-3.595809	-6.684772	-0.416734
F	-4.592756	-5.357106	0.951266
F	-2.754640	-6.311216	1.523910
F	6.730442	3.915240	-1.071075
F	6.833384	1.989817	-2.004925
F	8.509021	2.719461	-0.865897
O	6.758608	2.100636	0.219837
O	0.392634	2.708335	1.890020
N	-0.941513	-0.293096	0.805983
N	-0.870515	0.928657	1.344723
N	1.352232	0.930196	0.796634
N	-5.396848	5.103277	-2.329095
C	-3.361335	-0.401692	1.247388
C	-2.043761	-0.933907	0.746249
C	-1.964341	-2.257015	0.093196
C	-3.825462	0.799415	0.456582
C	-2.730821	-3.327170	0.544766
C	-2.612864	-4.575331	-0.054799
C	-1.092499	-2.456533	-0.978688
C	-4.310270	1.927336	1.113527
C	-3.777984	0.796086	-0.936897
C	-1.742205	-4.767239	-1.119007
C	-0.988171	-3.698161	-1.579409
C	-3.391088	-5.729200	0.495116
C	-4.731212	3.037975	0.403581
C	-4.192004	1.898553	-1.660096
C	-4.666550	3.025086	-0.987890
C	2.687067	1.306564	0.676711
C	0.327559	1.601235	1.375758
C	3.549629	0.349666	0.133975
C	3.206222	2.546330	1.050366
C	5.388450	1.852721	0.336822
C	4.893536	0.616535	-0.038690
C	4.557202	2.813190	0.878006
C	-5.073440	4.172212	-1.728956
C	7.187532	2.671102	-0.914715
H	-4.125261	-1.177035	1.185081
H	-3.286209	-0.136765	2.306204
H	-3.404082	-3.189871	1.381305
H	-0.504399	-1.629284	-1.352835
H	-4.349260	1.942393	2.195535
H	-3.408088	-0.071170	-1.469558
H	-1.645640	-5.731422	-1.599091
H	-0.318787	-3.836423	-2.417352
H	-5.099654	3.911437	0.924250
H	-4.145025	1.890392	-2.740506
H	-1.655304	1.386889	1.795058
H	1.119371	0.011720	0.439457
H	3.162565	-0.619194	-0.157652
H	2.579989	3.314082	1.472365
H	5.547262	-0.142467	-0.447498
H	4.950388	3.773011	1.185916

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	C24	1.336600
F2	C24	1.338108
F3	C24	1.342470
F4	C36	1.334638
F5	C36	1.333465
F6	C36	1.323274
O7	C32	1.397312
O7	C36	1.340379
O8	C29	1.222445
N9	N10	1.337147
N9	C14	1.276385
N10	C29	1.374302
N10	H47	1.014235
N11	C28	1.392056
N11	H48	1.012619
N11	C29	1.354855
N12	C35	1.153968
C13	C14	1.506783
C13	H38	1.094039
C13	H37	1.090239
C13	C16	1.511108
C14	C15	1.477633
C15	C17	1.391632
C15	C19	1.396013
C16	C20	1.392416
C16	C21	1.394292
C17	C18	1.389711
C17	H39	1.082557
C18	C22	1.388314
C18	C24	1.496480
C19	H40	1.081753
C19	C23	1.383253
C20	C25	1.383739
C20	H41	1.082815
C21	H42	1.082905
C21	C26	1.381978
C22	H43	1.081413
C22	C23	1.386890
C23	H44	1.081360
C25	H45	1.081564
C25	C27	1.393032
C26	H46	1.081462
C26	C27	1.395038
C27	C35	1.425004
C28	C31	1.395048
C28	C30	1.397938
C30	C33	1.380985
C30	H49	1.083307
C31	C34	1.387829
C31	H50	1.076891
C32	C34	1.380708
C32	C33	1.383512
C33	H51	1.081927
C34	H52	1.081970

Solvation input


CPCM Dielectric	-0.05619851Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
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	-1892.95632808	Eh
Nuclear Repulsion	3559.01045526	Eh
Electronic Energy	-5451.96678334	Eh
One Electron Energy	-9670.77094310	Eh
Two Electron Energy	4218.80415976	Eh
Potential Energy	-3778.71296148	Eh
Kinetic Energy	1885.75663340	Eh
Virial Ratio	2.00381793
Dispersion correction	-0.025054820	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.00229	22.89075	-1.11154
y	8.82834	-12.17866	-3.35033
z	4.23861	-3.62627	0.61234
μ [Debye]			9.10629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95632808	Eh
Final Single Point Energy	-1892.9813829
CPCM Dielectric	-0.05619851	Eh
Nuclear Repulsion	3559.01045526	Eh
Dispersion correction	-0.025054820	Eh

Report data

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