Metaflumizone_E_CONF118_water

Title:	Metaflumizone_E_CONF118_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346565
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_CONF118_water
F	-0.071013	-5.508383	0.632850
F	-1.465423	-5.247842	2.243838
F	-0.063532	-3.685499	1.771609
F	8.172027	1.727053	0.552706
F	6.657133	0.485481	1.446375
F	6.356063	2.602399	1.310223
O	6.360908	1.397955	-0.562633
O	0.041494	2.839162	-1.738374
N	-1.559561	-0.187224	-1.235710
N	-1.370493	1.104109	-1.522856
N	0.856354	0.794850	-1.080979
N	-5.392849	5.133924	2.788770
C	-3.976502	0.054078	-1.617481
C	-2.724981	-0.708814	-1.266550
C	-2.787166	-2.141821	-0.911121
C	-4.280854	1.165573	-0.640895
C	-1.833069	-2.680879	-0.044227
C	-1.861076	-4.025213	0.280030
C	-3.763119	-2.983742	-1.437016
C	-4.259738	0.933463	0.733733
C	-4.603076	2.437485	-1.107007
C	-2.828266	-4.865523	-0.266177
C	-3.774022	-4.336287	-1.124353
C	-0.863668	-4.607451	1.231431
C	-4.547275	1.949558	1.625592
C	-4.895070	3.464522	-0.227211
C	-4.864111	3.219793	1.143697
C	2.223963	1.025790	-0.958210
C	-0.115153	1.658503	-1.462060
C	3.015608	-0.091103	-0.676183
C	2.838438	2.271270	-1.092550
C	4.973273	1.267510	-0.662267
C	4.384616	0.022215	-0.529628
C	4.212177	2.385065	-0.940854
C	-5.153422	4.274778	2.056744
C	6.866289	1.550246	0.669607
H	-3.892128	0.466643	-2.627290
H	-4.831414	-0.621380	-1.641088
H	-1.083572	-2.026630	0.378817
H	-4.516462	-2.601960	-2.113180
H	-4.014566	-0.049111	1.117515
H	-4.618300	2.629856	-2.172587
H	-2.852176	-5.920508	-0.024924
H	-4.530461	-4.978768	-1.553605
H	-4.525218	1.763437	2.690758
H	-5.138877	4.450093	-0.599760
H	-2.118160	1.721425	-1.819374
H	0.552575	-0.155761	-0.909070
H	2.553118	-1.065166	-0.572360
H	2.268926	3.159451	-1.307432
H	4.979158	-0.859174	-0.330486
H	4.681359	3.353578	-1.054141

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	1.340999
F2	C24	1.340589
F3	C24	1.334918
F4	C36	1.322830
F5	C36	1.334481
F6	C36	1.333321
O7	C36	1.340529
O7	C32	1.397309
O8	C29	1.222638
N9	N10	1.336316
N9	C14	1.277189
N10	C29	1.373655
N10	H47	1.013907
N11	C28	1.392394
N11	H48	1.012668
N11	C29	1.354601
N12	C35	1.153828
C13	H37	1.094095
C13	C14	1.507137
C13	H38	1.089805
C13	C16	1.510553
C14	C15	1.477737
C15	C17	1.397279
C15	C19	1.392078
C16	C20	1.394246
C16	C21	1.392425
C17	C18	1.383171
C17	H39	1.081089
C18	C22	1.392810
C18	C24	1.496325
C19	C23	1.388256
C19	H40	1.081888
C20	C25	1.382223
C20	H41	1.082982
C21	C26	1.383512
C21	H42	1.082912
C22	C23	1.382393
C22	H43	1.082482
C23	H44	1.081314
C25	C27	1.395029
C25	H45	1.081530
C26	H46	1.081473
C26	C27	1.392925
C27	C35	1.424903
C28	C31	1.395295
C28	C30	1.397745
C30	C33	1.381486
C30	H49	1.083270
C31	C34	1.386766
C31	H50	1.076747
C32	C34	1.380510
C32	C33	1.383788
C33	H51	1.081658
C34	H52	1.082120

Solvation input


CPCM Dielectric	-0.05614795Eh
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	-1892.95663060	Eh
Nuclear Repulsion	3620.46743082	Eh
Electronic Energy	-5513.42406142	Eh
One Electron Energy	-9794.14260178	Eh
Two Electron Energy	4280.71854036	Eh
Potential Energy	-3778.72609557	Eh
Kinetic Energy	1885.76946497	Eh
Virial Ratio	2.00381126
Dispersion correction	-0.025092012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.48413	40.32464	-3.15949
y	8.42647	-11.82877	-3.40229
z	-19.18060	16.53077	-2.64983
μ [Debye]			13.58843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9566306	Eh
Final Single Point Energy	-1892.98172261
CPCM Dielectric	-0.05614795	Eh
Nuclear Repulsion	3620.46743082	Eh
Dispersion correction	-0.025092012	Eh

Report data

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