Metaflumizone_E_CONF111_water

Title:	Metaflumizone_E_CONF111_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346568
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_CONF111_water
F	-2.709892	-6.107499	1.567189
F	-3.387028	-6.763264	-0.365283
F	-4.569183	-5.380743	0.781917
F	7.310161	2.889156	1.058213
F	8.638057	2.713271	-0.626413
F	7.639693	0.973950	0.158458
O	6.526458	2.522757	-0.993293
O	0.398943	2.820638	1.435213
N	-0.945247	-0.221690	0.485370
N	-0.845306	0.992461	1.035298
N	1.301261	1.076950	0.242191
N	-5.942098	5.191485	-1.704766
C	-3.279656	-0.414808	1.240853
C	-2.026904	-0.896505	0.554659
C	-1.985265	-2.216738	-0.106951
C	-3.865601	0.814311	0.587188
C	-2.687883	-3.299406	0.411216
C	-2.594046	-4.550236	-0.188518
C	-1.201885	-2.407539	-1.248098
C	-4.035347	0.871815	-0.795346
C	-4.253879	1.903470	1.363129
C	-1.811674	-4.733530	-1.318871
C	-1.121769	-3.651043	-1.846918
C	-3.314805	-5.700669	0.440661
C	-4.576008	1.994256	-1.393230
C	-4.796915	3.034209	0.779623
C	-4.955859	3.079646	-0.603294
C	2.601417	1.504872	-0.010328
C	0.321150	1.709842	0.930402
C	3.104014	2.765030	0.314144
C	3.438249	0.588501	-0.652664
C	5.226208	2.163853	-0.628483
C	4.417191	3.086674	0.004853
C	4.745323	0.910492	-0.962846
C	-5.502740	4.243319	-1.216272
C	7.502329	2.273971	-0.108788
H	-4.035121	-1.200816	1.231865
H	-3.071504	-0.205871	2.294693
H	-3.290217	-3.174522	1.302288
H	-0.662814	-1.572665	-1.674884
H	-3.741622	0.034766	-1.416258
H	-4.122102	1.870730	2.437453
H	-1.732745	-5.698962	-1.798816
H	-0.520442	-3.782516	-2.735891
H	-4.701585	2.034577	-2.466543
H	-5.088940	3.877343	1.390663
H	-1.599749	1.436513	1.547382
H	1.067551	0.151760	-0.096543
H	2.492920	3.506236	0.800396
H	3.058215	-0.391455	-0.914453
H	4.792799	4.071457	0.248976
H	5.371791	0.191581	-1.473382

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	1.341826
F2	C24	1.335616
F3	C24	1.338758
F4	C36	1.333144
F5	C36	1.323177
F6	C36	1.334295
O7	C36	1.340361
O7	C32	1.397336
O8	C29	1.222601
N9	N10	1.336627
N9	C14	1.276776
N10	H47	1.014197
N10	C29	1.373411
N11	C28	1.391865
N11	C29	1.354549
N11	H48	1.012590
N12	C35	1.153551
C13	H38	1.094331
C13	C14	1.507409
C13	H37	1.090237
C13	C16	1.510412
C14	C15	1.477321
C15	C17	1.390805
C15	C19	1.397249
C16	C21	1.392520
C16	C20	1.394102
C17	C18	1.390346
C17	H39	1.082780
C18	C24	1.496281
C18	C22	1.386867
C19	H40	1.081554
C19	C23	1.382500
C20	C25	1.381902
C20	H41	1.082801
C21	H42	1.082871
C21	C26	1.383451
C22	H43	1.081035
C22	C23	1.388013
C23	H44	1.081273
C25	C27	1.395119
C25	H45	1.081386
C26	C27	1.392762
C26	H46	1.081445
C27	C35	1.424414
C28	C30	1.394949
C28	C31	1.397361
C30	H49	1.076691
C30	C33	1.386921
C31	H50	1.083177
C31	C34	1.381424
C32	C33	1.381022
C32	C34	1.383460
C33	H51	1.081885
C34	H52	1.081639

Solvation input


CPCM Dielectric	-0.05565181Eh
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	-1892.95641945	Eh
Nuclear Repulsion	3553.64564602	Eh
Electronic Energy	-5446.60206548	Eh
One Electron Energy	-9660.05230608	Eh
Two Electron Energy	4213.45024061	Eh
Potential Energy	-3778.73342477	Eh
Kinetic Energy	1885.77700532	Eh
Virial Ratio	2.00380714
Dispersion correction	-0.024975903	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.75481	25.77232	-0.98249
y	12.00561	-15.29220	-3.28659
z	-3.65611	3.78234	0.12623
μ [Debye]			8.72502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95641945	Eh
Final Single Point Energy	-1892.98139536
CPCM Dielectric	-0.05565181	Eh
Nuclear Repulsion	3553.64564602	Eh
Dispersion correction	-0.024975903	Eh

Report data

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