Metaflumizone_Z_CONF41_water

Title:	Metaflumizone_Z_CONF41_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346478
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_Z_CONF41_water
F	4.885829	-4.093751	0.608536
F	6.031692	-2.442902	1.367353
F	6.537463	-3.321705	-0.529296
F	-8.247519	-0.176806	1.717644
F	-8.370252	-1.612531	0.133648
F	-9.786993	0.008276	0.223300
O	-7.767992	0.475582	-0.358112
O	-1.791324	-1.807495	-1.879157
N	0.321641	-0.072703	0.254113
N	-0.096363	-0.876075	-0.739716
N	-2.244331	-0.197732	-0.307563
N	6.446758	5.657551	-0.461010
C	1.970048	0.909644	1.665742
C	1.565999	0.050221	0.502049
C	2.654902	-0.572680	-0.288969
C	2.948697	1.969438	1.237648
C	3.541973	-1.456736	0.311429
C	4.584504	-2.004224	-0.427615
C	2.830743	-0.227003	-1.628529
C	2.513002	3.054655	0.479608
C	4.300428	1.858368	1.548448
C	4.752554	-1.665793	-1.762867
C	3.874182	-0.771622	-2.356647
C	5.512640	-2.964395	0.247757
C	3.405458	4.014672	0.041014
C	5.207745	2.809478	1.116526
C	4.758183	3.889680	0.359636
C	-3.631545	-0.092615	-0.371039
C	-1.428840	-1.009542	-1.025468
C	-4.439061	-0.747919	-1.302211
C	-4.233590	0.755119	0.563093
C	-6.386798	0.265913	-0.337028
C	-5.813939	-0.567386	-1.277123
C	-5.603354	0.938071	0.584151
C	5.687079	4.870355	-0.093482
C	-8.519316	-0.318561	0.419302
H	1.076903	1.360590	2.099626
H	2.426772	0.280481	2.434761
H	3.409730	-1.713772	1.355980
H	2.159903	0.481294	-2.098110
H	1.463762	3.149059	0.228534
H	4.648792	1.017002	2.133978
H	5.560547	-2.079621	-2.349516
H	4.010125	-0.496538	-3.393355
H	3.061142	4.855988	-0.545115
H	6.256841	2.716683	1.362416
H	0.538335	-1.483414	-1.247976
H	-1.786218	0.384574	0.381924
H	-4.019648	-1.396402	-2.052393
H	-3.621495	1.280961	1.285814
H	-6.428291	-1.072604	-2.010862
H	-6.045327	1.610145	1.307594

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	1.341081
F2	C24	1.339726
F3	C24	1.334820
F4	C36	1.334039
F5	C36	1.333483
F6	C36	1.323724
O7	C32	1.397177
O7	C36	1.341463
O8	C29	1.223482
N9	C14	1.274759
N9	N10	1.344556
N10	C29	1.369293
N10	H47	1.014904
N11	C29	1.356263
N11	C28	1.392638
N11	H48	1.012097
N12	C35	1.154065
C13	H37	1.090557
C13	C14	1.502014
C13	C16	1.504720
C13	H38	1.093542
C14	C15	1.483046
C15	C19	1.394573
C15	C17	1.388858
C16	C21	1.391442
C16	C20	1.393611
C17	H39	1.083809
C17	C18	1.390252
C18	C22	1.387687
C18	C24	1.496493
C19	H40	1.082690
C19	C23	1.384027
C20	C25	1.382199
C20	H41	1.082984
C21	C26	1.383615
C21	H42	1.082635
C22	H43	1.080862
C22	C23	1.386958
C23	H44	1.081164
C25	C27	1.395352
C25	H45	1.081625
C26	H46	1.081515
C26	C27	1.393494
C27	C35	1.424741
C28	C30	1.395918
C28	C31	1.397753
C30	H49	1.076666
C30	C33	1.386907
C31	H50	1.083280
C31	C34	1.382088
C32	C34	1.383529
C32	C33	1.380700
C33	H51	1.082149
C34	H52	1.081847

Solvation input


CPCM Dielectric	-0.05382741Eh
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	-1892.95637591	Eh
Nuclear Repulsion	3552.85733030	Eh
Electronic Energy	-5445.81370621	Eh
One Electron Energy	-9658.42342682	Eh
Two Electron Energy	4212.60972061	Eh
Potential Energy	-3778.72655722	Eh
Kinetic Energy	1885.77018131	Eh
Virial Ratio	2.00381075
Dispersion correction	-0.025690853	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.23814	-19.38748	0.85066
y	19.40225	-19.27387	0.12838
z	-4.16932	5.39751	1.22819
μ [Debye]			3.81147

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95637591	Eh
Final Single Point Energy	-1892.98206676
CPCM Dielectric	-0.05382741	Eh
Nuclear Repulsion	3552.8573303	Eh
Dispersion correction	-0.025690853	Eh

Report data

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