Metaflumizone_E_CONF84_water

Title:	Metaflumizone_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346545
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_CONF84_water
F	-0.202510	-5.087045	0.065029
F	-0.962192	-4.943250	2.067523
F	0.392942	-3.447859	1.320687
F	8.578259	0.758394	0.877771
F	7.478822	1.315278	-0.891094
F	7.199554	-0.623788	-0.028234
O	6.475980	1.163471	1.091924
O	0.781828	3.068695	-1.703191
N	-1.252242	0.356941	-1.048008
N	-0.863833	1.542791	-1.516320
N	1.184987	1.088843	-0.608050
N	-7.934252	3.998230	2.159337
C	-3.556721	0.599046	-1.905453
C	-2.433640	-0.102863	-1.190824
C	-2.671052	-1.436180	-0.592757
C	-4.506977	1.320674	-0.980401
C	-1.600610	-2.179871	-0.085861
C	-1.812028	-3.420917	0.486812
C	-3.951671	-1.978071	-0.509758
C	-4.036388	2.130336	0.052015
C	-5.881868	1.209537	-1.175086
C	-3.095993	-3.955330	0.564155
C	-4.158555	-3.224443	0.065605
C	-0.647800	-4.218793	0.986948
C	-4.913568	2.820309	0.867977
C	-6.772834	1.892437	-0.367119
C	-6.286472	2.702881	0.656977
C	2.517405	1.186561	-0.220802
C	0.423615	1.974965	-1.293147
C	3.338769	2.291140	-0.446842
C	3.040883	0.079377	0.453574
C	5.157049	1.159290	0.631482
C	4.658706	2.269690	-0.020398
C	4.353635	0.060959	0.881066
C	-7.196979	3.415986	1.489013
C	7.407522	0.660373	0.268739
H	-3.162312	1.314638	-2.631790
H	-4.110655	-0.125348	-2.503709
H	-0.601001	-1.771754	-0.149466
H	-4.810838	-1.437945	-0.883429
H	-2.974533	2.236945	0.231227
H	-6.261657	0.580049	-1.969908
H	-3.274704	-4.926457	1.006095
H	-5.161227	-3.625399	0.125637
H	-4.537352	3.448475	1.663985
H	-7.838231	1.797849	-0.527605
H	-1.486138	2.182715	-1.998778
H	0.714967	0.230614	-0.348010
H	2.973634	3.171085	-0.949419
H	2.410434	-0.781271	0.645208
H	5.286288	3.134352	-0.192115
H	4.736435	-0.799905	1.412801

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	1.342415
F2	C24	1.338403
F3	C24	1.337485
F4	C36	1.323311
F5	C36	1.333865
F6	C36	1.334359
O7	C32	1.396998
O7	C36	1.341086
O8	C29	1.221760
N9	N10	1.332823
N9	C14	1.275742
N10	C29	1.376264
N10	H47	1.014659
N11	C29	1.354348
N11	C28	1.390988
N11	H48	1.012471
N12	C35	1.154086
C13	C14	1.504886
C13	H38	1.090642
C13	H37	1.093250
C13	C16	1.509786
C14	C15	1.480467
C15	C19	1.393025
C15	C17	1.398523
C16	C21	1.393047
C16	C20	1.393876
C17	C18	1.383057
C17	H39	1.081584
C18	C22	1.392891
C18	C24	1.497387
C19	C23	1.388268
C19	H40	1.081450
C20	H41	1.082136
C20	C25	1.382498
C21	C26	1.383106
C21	H42	1.082699
C22	H43	1.081821
C22	C23	1.382673
C23	H44	1.081536
C25	C27	1.393978
C25	H45	1.081554
C26	H46	1.081561
C26	C27	1.393607
C27	C35	1.424719
C28	C30	1.394929
C28	C31	1.398095
C30	C33	1.387281
C30	H49	1.077131
C31	H50	1.083930
C31	C34	1.380727
C32	C33	1.380682
C32	C34	1.383509
C33	H51	1.082121
C34	H52	1.081834

Solvation input


CPCM Dielectric	-0.05676331Eh
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	-1892.95660536	Eh
Nuclear Repulsion	3604.39688721	Eh
Electronic Energy	-5497.35349257	Eh
One Electron Energy	-9761.45685274	Eh
Two Electron Energy	4264.10336017	Eh
Potential Energy	-3778.70889238	Eh
Kinetic Energy	1885.75228702	Eh
Virial Ratio	2.00382039
Dispersion correction	-0.025302580	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.11407	44.64556	-2.46851
y	15.49675	-17.57442	-2.07767
z	-10.12870	8.21873	-1.90997
μ [Debye]			9.53030

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95660536	Eh
Final Single Point Energy	-1892.98190794
CPCM Dielectric	-0.05676331	Eh
Nuclear Repulsion	3604.39688721	Eh
Dispersion correction	-0.025302580	Eh

Report data

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