Metaflumizone_E_CONF92_water

Title:	Metaflumizone_E_CONF92_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346539
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_CONF92_water
F	-5.216902	-3.417479	-0.122504
F	-3.677761	-4.519583	0.890127
F	-4.134764	-4.955737	-1.167336
F	9.520397	1.232375	-0.389362
F	8.029010	-0.273748	-0.010866
F	8.330453	1.304178	1.405203
O	7.455309	1.803537	-0.581856
O	1.598521	3.074920	2.214782
N	-0.448833	0.728175	0.713594
N	-0.069130	1.752687	1.483256
N	2.028331	1.497975	0.601596
N	-8.702019	0.586883	-1.975599
C	-2.796582	0.800129	1.519643
C	-1.642335	0.280038	0.699187
C	-1.869151	-0.867718	-0.204800
C	-4.100980	0.788348	0.767963
C	-2.764846	-1.869723	0.147541
C	-2.997936	-2.938351	-0.708979
C	-1.197363	-0.962403	-1.424049
C	-5.228125	0.186405	1.317993
C	-4.190802	1.366500	-0.497023
C	-2.331303	-3.027352	-1.921647
C	-1.424583	-2.034706	-2.268387
C	-4.001196	-3.961992	-0.285572
C	-6.419628	0.134364	0.616964
C	-5.373311	1.324658	-1.210831
C	-6.489597	0.699019	-0.654732
C	3.393453	1.635201	0.367920
C	1.240012	2.169718	1.474891
C	4.220540	2.581802	0.973131
C	3.949186	0.747683	-0.558224
C	6.102147	1.721276	-0.243081
C	5.573743	2.615712	0.666825
C	5.294944	0.786128	-0.866943
C	-7.710191	0.637926	-1.387674
C	8.308837	1.025289	0.100795
H	-2.887738	0.203606	2.431989
H	-2.605025	1.824024	1.849390
H	-3.271937	-1.825604	1.103009
H	-0.505400	-0.184750	-1.719223
H	-5.169699	-0.265063	2.300280
H	-3.323880	1.843939	-0.937412
H	-2.506705	-3.847587	-2.603522
H	-0.902607	-2.094283	-3.213662
H	-7.287241	-0.345640	1.048846
H	-5.432769	1.766717	-2.196093
H	-0.690768	2.221289	2.132870
H	1.563166	0.768276	0.075613
H	3.834914	3.296814	1.680267
H	3.318359	0.013567	-1.045017
H	6.204493	3.359804	1.135330
H	5.698639	0.098194	-1.597761

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	1.342023
F2	C24	1.340815
F3	C24	1.335244
F4	C36	1.323260
F5	C36	1.333517
F6	C36	1.334064
O7	C32	1.397348
O7	C36	1.341712
O8	C29	1.222848
N9	N10	1.336480
N9	C14	1.274944
N10	C29	1.373986
N10	H47	1.013913
N11	C28	1.391759
N11	C29	1.354743
N11	H48	1.012668
N12	C35	1.154116
C13	H38	1.092606
C13	C14	1.508618
C13	C16	1.505528
C13	H37	1.093858
C14	C15	1.478507
C15	C17	1.389398
C15	C19	1.395289
C16	C20	1.391159
C16	C21	1.393742
C17	H39	1.082593
C17	C18	1.389217
C18	C24	1.494538
C18	C22	1.386681
C19	C23	1.383607
C19	H40	1.081982
C20	H41	1.082647
C20	C25	1.383412
C21	H42	1.083256
C21	C26	1.381883
C22	C23	1.388422
C22	H43	1.080974
C23	H44	1.081459
C25	H45	1.081517
C25	C27	1.393177
C26	H46	1.081523
C26	C27	1.395265
C27	C35	1.425057
C28	C30	1.395137
C28	C31	1.397952
C30	C33	1.387851
C30	H49	1.077029
C31	H50	1.083437
C31	C34	1.381249
C32	C33	1.380998
C32	C34	1.383937
C33	H51	1.082135
C34	H52	1.081812

Solvation input


CPCM Dielectric	-0.05767452Eh
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	-1892.95543152	Eh
Nuclear Repulsion	3587.20906011	Eh
Electronic Energy	-5480.16449162	Eh
One Electron Energy	-9727.30125654	Eh
Two Electron Energy	4247.13676492	Eh
Potential Energy	-3778.72241700	Eh
Kinetic Energy	1885.76698548	Eh
Virial Ratio	2.00381195
Dispersion correction	-0.026100010	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.99678	25.01147	0.01469
y	16.48781	-16.83336	-0.34555
z	-0.23875	0.49502	0.25627
μ [Debye]			1.09415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95543152	Eh
Final Single Point Energy	-1892.98153153
CPCM Dielectric	-0.05767452	Eh
Nuclear Repulsion	3587.20906011	Eh
Dispersion correction	-0.026100010	Eh

Report data

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