Metaflumizone_E_CONF63_water

Title:	Metaflumizone_E_CONF63_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346555
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_CONF63_water
F	-0.581700	-5.855335	1.306583
F	0.584085	-4.135019	0.750112
F	-0.145652	-5.471659	-0.763401
F	7.088012	2.021368	-0.860217
F	6.998311	0.008324	-0.139902
F	8.250350	1.446937	0.860572
O	6.124671	1.633720	1.109836
O	0.178115	2.827820	-1.537581
N	-1.528593	-0.089373	-0.806829
N	-1.288751	1.142763	-1.263473
N	0.823697	0.932127	-0.411816
N	-6.276587	5.431359	1.883669
C	-3.844663	0.033450	-1.603785
C	-2.672026	-0.641168	-0.944395
C	-2.783441	-2.016496	-0.419673
C	-4.375567	1.213433	-0.826474
C	-1.635135	-2.790085	-0.248507
C	-1.719587	-4.069387	0.274908
C	-4.014570	-2.562528	-0.060748
C	-4.522304	1.153858	0.558438
C	-4.739168	2.379955	-1.494833
C	-2.951563	-4.609054	0.629279
C	-4.094018	-3.845603	0.459268
C	-0.469220	-4.882006	0.397495
C	-5.016956	2.234969	1.263755
C	-5.238556	3.468978	-0.804060
C	-5.375109	3.396775	0.580711
C	2.151272	1.184365	-0.079367
C	-0.048932	1.712489	-1.092975
C	2.833555	0.139837	0.551111
C	2.822256	2.384763	-0.312316
C	4.804446	1.472291	0.682864
C	4.152964	0.277676	0.932863
C	4.150140	2.520799	0.067398
C	-5.875561	4.518992	1.302079
C	7.089453	1.280372	0.249010
H	-3.551297	0.359958	-2.606708
H	-4.651399	-0.682136	-1.764955
H	-0.677290	-2.379075	-0.538159
H	-4.923996	-1.986323	-0.166367
H	-4.244660	0.258359	1.100385
H	-4.623479	2.440094	-2.569645
H	-3.033695	-5.609528	1.031219
H	-5.056482	-4.252164	0.737397
H	-5.122471	2.181820	2.338727
H	-5.514123	4.371511	-1.332314
H	-1.967986	1.682734	-1.788144
H	0.466106	0.025244	-0.137375
H	2.324303	-0.796623	0.744257
H	2.332890	3.221405	-0.781781
H	4.659119	-0.538684	1.430122
H	4.658549	3.459613	-0.108708

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	1.336586
F2	C24	1.338574
F3	C24	1.341666
F4	C36	1.333965
F5	C36	1.333291
F6	C36	1.322662
O7	C36	1.340403
O7	C32	1.396910
O8	C29	1.221961
N9	N10	1.335742
N9	C14	1.277044
N10	C29	1.375067
N10	H47	1.014006
N11	H48	1.012732
N11	C28	1.391618
N11	C29	1.354409
N12	C35	1.153899
C13	H37	1.094772
C13	H38	1.090350
C13	C14	1.504986
C13	C16	1.509447
C14	C15	1.476236
C15	C19	1.393792
C15	C17	1.395114
C16	C20	1.393938
C16	C21	1.392725
C17	C18	1.384814
C17	H39	1.081802
C18	C22	1.390893
C18	C24	1.496260
C19	C23	1.386726
C19	H40	1.081769
C20	C25	1.382372
C20	H41	1.082918
C21	H42	1.082692
C21	C26	1.382941
C22	H43	1.081318
C22	C23	1.384545
C23	H44	1.081196
C25	C27	1.394495
C25	H45	1.081445
C26	H46	1.081460
C26	C27	1.393360
C27	C35	1.424849
C28	C31	1.394790
C28	C30	1.397874
C30	H49	1.083328
C30	C33	1.380425
C31	H50	1.076962
C31	C34	1.387791
C32	C34	1.380682
C32	C33	1.383486
C33	H51	1.081621
C34	H52	1.082065

Solvation input


CPCM Dielectric	-0.05634554Eh
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	-1892.95756439	Eh
Nuclear Repulsion	3611.40144191	Eh
Electronic Energy	-5504.35900631	Eh
One Electron Energy	-9775.79760938	Eh
Two Electron Energy	4271.43860307	Eh
Potential Energy	-3778.73842545	Eh
Kinetic Energy	1885.78086106	Eh
Virial Ratio	2.00380569
Dispersion correction	-0.025265881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-47.66522	44.54698	-3.11824
y	12.91817	-16.12506	-3.20689
z	-5.27401	4.00873	-1.26528
μ [Debye]			11.81553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.95756439	Eh
Final Single Point Energy	-1892.98283027
CPCM Dielectric	-0.05634554	Eh
Nuclear Repulsion	3611.40144191	Eh
Dispersion correction	-0.025265881	Eh

Report data

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