Metaflumizone_E_CONF65_gas

Title:	Metaflumizone_E_CONF65_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346632
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_CONF65_gas
F	-0.397567	-5.447998	1.117658
F	0.582255	-4.375080	-0.465696
F	-0.634284	-6.091721	-0.922275
F	7.094540	-0.140194	0.353540
F	7.117497	1.797014	1.269734
F	8.410733	1.387505	-0.402837
O	6.305264	1.597085	-0.791848
O	0.170719	2.897336	1.285090
N	-1.500905	-0.048119	0.594943
N	-1.266552	1.181415	1.041940
N	0.899254	0.941548	0.318109
N	-6.739665	5.389769	-1.846861
C	-3.825978	0.057140	1.376919
C	-2.645523	-0.599916	0.710507
C	-2.759795	-1.978526	0.198690
C	-4.412566	1.245074	0.651582
C	-1.658147	-2.829014	0.232249
C	-1.743935	-4.119701	-0.263679
C	-3.953849	-2.453200	-0.340882
C	-5.057319	2.243144	1.378326
C	-4.364289	1.351891	-0.735084
C	-2.934707	-4.580992	-0.809543
C	-4.034908	-3.739531	-0.847708
C	-0.546393	-5.015394	-0.139436
C	-5.654964	3.315097	0.742726
C	-4.956825	2.421257	-1.382941
C	-5.609706	3.406207	-0.646370
C	2.251096	1.175601	0.072564
C	-0.010304	1.767606	0.897583
C	2.924709	2.346303	0.417932
C	2.956904	0.152165	-0.561831
C	4.963595	1.439658	-0.474758
C	4.278110	2.467643	0.144123
C	4.304802	0.278049	-0.835988
C	-6.230805	4.507096	-1.310750
C	7.208870	1.164953	0.099472
H	-4.611968	-0.684430	1.534431
H	-3.526319	0.362444	2.386572
H	-0.736653	-2.470047	0.670580
H	-4.825915	-1.812045	-0.390519
H	-5.097698	2.179871	2.459084
H	-3.853217	0.598665	-1.322085
H	-3.014330	-5.585110	-1.201409
H	-4.963106	-4.090178	-1.277743
H	-6.153706	4.082487	1.318512
H	-4.912954	2.496720	-2.460728
H	-1.997013	1.797765	1.376798
H	0.540793	0.041390	0.035659
H	2.405396	3.159119	0.898115
H	2.447414	-0.760896	-0.847250
H	4.794347	3.380823	0.407824
H	4.832271	-0.520540	-1.339122

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	1.337752
F2	C24	1.338019
F3	C24	1.333807
F4	C36	1.334553
F5	C36	1.333178
F6	C36	1.321483
O7	C36	1.340781
O7	C32	1.387590
O8	C29	1.207982
N9	N10	1.329090
N9	C14	1.275925
N10	C29	1.393778
N10	H47	1.012714
N11	H48	1.009236
N11	C28	1.393754
N11	C29	1.358476
N12	C35	1.151288
C13	H38	1.096542
C13	H37	1.092024
C13	C14	1.506420
C13	C16	1.510426
C14	C15	1.474985
C15	C17	1.392151
C15	C19	1.393635
C16	C20	1.392841
C16	C21	1.391612
C17	C18	1.385344
C17	H39	1.081731
C18	C22	1.388775
C18	C24	1.500603
C19	C23	1.384951
C19	H40	1.083532
C20	H41	1.083361
C20	C25	1.382118
C21	H42	1.083104
C21	C26	1.383604
C22	H43	1.080811
C22	C23	1.385625
C23	H44	1.081404
C25	H45	1.081277
C25	C27	1.392816
C26	H46	1.081316
C26	C27	1.392450
C27	C35	1.427978
C28	C30	1.394122
C28	C31	1.395723
C30	H49	1.077465
C30	C33	1.386142
C31	C34	1.381245
C31	H50	1.083847
C32	C33	1.381903
C32	C34	1.383413
C33	H51	1.081636
C34	H52	1.081255

Total SCF energy

	Value	Units
Total Energy	-1892.93764811	Eh
Nuclear Repulsion	3590.33139039	Eh
Electronic Energy	-5483.26903849	Eh
One Electron Energy	-9734.08454635	Eh
Two Electron Energy	4250.81550786	Eh
Potential Energy	-3778.76961524	Eh
Kinetic Energy	1885.83196714	Eh
Virial Ratio	2.00376793
Dispersion correction	-0.025008104	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.33753	45.17058	-2.16694
y	14.40319	-16.31092	-1.90773
z	1.00096	-0.45840	0.54257
μ [Debye]			7.46678

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93764811	Eh
Final Single Point Energy	-1892.96265621
Nuclear Repulsion	3590.33139039	Eh
Dispersion correction	-0.025008104	Eh

Report data

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