Metaflumizone_Z_CONF64_gas

Title:	Metaflumizone_Z_CONF64_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346521
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_CONF64_gas
F	6.699621	-2.726363	-1.000737
F	6.738045	-0.895512	0.129312
F	5.752765	-0.953618	-1.779517
F	-8.207288	0.112614	1.498825
F	-8.536983	-1.360201	-0.024107
F	-9.720847	0.438607	0.001366
O	-7.662998	0.602265	-0.603346
O	-1.762787	-2.221998	-1.415940
N	0.303065	-0.327003	0.615363
N	-0.119544	-1.319365	-0.172579
N	-2.203877	-0.352627	-0.154028
N	6.004224	5.005174	-1.797416
C	1.886752	0.909148	1.879644
C	1.499046	-0.286591	1.049969
C	2.525386	-1.336607	0.822631
C	2.789300	1.846102	1.116196
C	3.702002	-1.059738	0.135498
C	4.690824	-2.028221	0.015025
C	2.340756	-2.609545	1.363933
C	4.094851	2.089352	1.526554
C	2.326921	2.448276	-0.052150
C	4.503506	-3.288576	0.561932
C	3.321794	-3.576639	1.228797
C	5.976202	-1.656736	-0.666571
C	4.931281	2.906964	0.785551
C	3.149837	3.267622	-0.799661
C	4.461391	3.496882	-0.384157
C	-3.575693	-0.170714	-0.319036
C	-1.423269	-1.353066	-0.647912
C	-4.383138	-0.959862	-1.137761
C	-4.161136	0.877555	0.393318
C	-6.308942	0.321798	-0.485726
C	-5.744285	-0.708828	-1.213146
C	-5.518087	1.124494	0.316363
C	5.317437	4.332578	-1.163803
C	-8.508988	-0.046521	0.209105
H	0.974503	1.430846	2.174923
H	2.384996	0.577531	2.793422
H	3.844756	-0.084844	-0.309672
H	1.431577	-2.837575	1.906753
H	4.470334	1.622496	2.428279
H	1.313757	2.261380	-0.386283
H	5.265418	-4.050383	0.473320
H	3.170298	-4.559969	1.652434
H	5.948860	3.081635	1.106610
H	2.785363	3.727623	-1.707874
H	0.513647	-2.011722	-0.555301
H	-1.736996	0.285387	0.472814
H	-3.960812	-1.766929	-1.712859
H	-3.549010	1.509710	1.026054
H	-6.360973	-1.319685	-1.858365
H	-5.953502	1.944770	0.870609

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	1.333831
F2	C24	1.339140
F3	C24	1.335271
F4	C36	1.334063
F5	C36	1.334514
F6	C36	1.321782
O7	C32	1.387791
O7	C36	1.340410
O8	C29	1.208380
N9	C14	1.273140
N9	N10	1.335752
N10	H47	1.013294
N10	C29	1.388084
N11	C28	1.393628
N11	C29	1.361671
N11	H48	1.008945
N12	C35	1.151315
C13	C16	1.508419
C13	H38	1.092340
C13	H37	1.091585
C13	C14	1.506144
C14	C15	1.485796
C15	C19	1.395517
C15	C17	1.390408
C16	C20	1.389974
C16	C21	1.393356
C17	H39	1.081191
C17	C18	1.389331
C18	C24	1.501589
C18	C22	1.386611
C19	C23	1.384185
C19	H40	1.083170
C20	C25	1.384626
C20	H41	1.082613
C21	C26	1.381047
C21	H42	1.083086
C22	H43	1.081070
C22	C23	1.387131
C23	H44	1.081368
C25	H45	1.081229
C25	C27	1.391767
C26	C27	1.394768
C26	H46	1.081339
C27	C35	1.427953
C28	C31	1.396087
C28	C30	1.394644
C30	H49	1.077244
C30	C33	1.386154
C31	H50	1.083823
C31	C34	1.381382
C32	C34	1.383156
C32	C33	1.382088
C33	H51	1.081553
C34	H52	1.081493

Total SCF energy

	Value	Units
Total Energy	-1892.93621003	Eh
Nuclear Repulsion	3582.63609659	Eh
Electronic Energy	-5475.57230662	Eh
One Electron Energy	-9718.72098150	Eh
Two Electron Energy	4243.14867488	Eh
Potential Energy	-3778.77024874	Eh
Kinetic Energy	1885.83403871	Eh
Virial Ratio	2.00376606
Dispersion correction	-0.025910874	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.65693	-16.05138	0.60555
y	5.39974	-6.30795	-0.90821
z	9.14865	-6.95756	2.19108
μ [Debye]			6.22215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93621003	Eh
Final Single Point Energy	-1892.9621209
Nuclear Repulsion	3582.63609659	Eh
Dispersion correction	-0.025910874	Eh

Report data

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