Metaflumizone_E_CONF97_gas

Title:	Metaflumizone_E_CONF97_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346619
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_CONF97_gas
F	-5.140123	-4.864384	0.170621
F	-4.389956	-4.282328	2.097219
F	-3.904753	-6.221595	1.295403
F	8.672083	2.694641	0.738900
F	6.995617	1.921835	1.848760
F	6.876110	3.865142	0.948432
O	6.937086	2.075892	-0.370768
O	0.541205	2.745656	-1.839652
N	-0.754234	-0.383774	-1.143024
N	-0.682366	0.882785	-1.541396
N	1.559110	0.847180	-1.037354
N	-5.729314	4.579496	2.373021
C	-3.160779	-0.408863	-1.607873
C	-1.861415	-1.019764	-1.149048
C	-1.813769	-2.426557	-0.709040
C	-3.694659	0.691828	-0.721029
C	-2.916583	-3.028807	-0.114722
C	-2.858115	-4.347413	0.323403
C	-0.647618	-3.179615	-0.866798
C	-4.414817	1.743885	-1.280791
C	-3.504911	0.667918	0.657685
C	-1.696714	-5.083358	0.162350
C	-0.593727	-4.489913	-0.437652
C	-4.073425	-4.938226	0.974672
C	-4.940821	2.747570	-0.488682
C	-4.025777	1.666259	1.460734
C	-4.747587	2.711632	0.889929
C	2.889021	1.233601	-0.881336
C	0.515334	1.589758	-1.490141
C	3.760572	0.279371	-0.354241
C	3.391128	2.488326	-1.224746
C	5.581954	1.812736	-0.505117
C	5.098677	0.562700	-0.163604
C	4.735071	2.768741	-1.033116
C	-5.288449	3.745578	1.713264
C	7.352724	2.630960	0.776616
H	-3.022395	-0.020636	-2.623944
H	-3.919118	-1.187027	-1.712481
H	-3.829421	-2.462467	0.028635
H	0.211566	-2.732548	-1.347401
H	-4.569450	1.780416	-2.352481
H	-2.936774	-0.132448	1.115752
H	-1.639386	-6.111186	0.490701
H	0.311942	-5.064408	-0.576918
H	-5.496276	3.560878	-0.934862
H	-3.870801	1.640165	2.530514
H	-1.499143	1.441522	-1.755835
H	1.327910	-0.095940	-0.763137
H	3.388547	-0.702067	-0.084195
H	2.745439	3.246005	-1.636658
H	5.762661	-0.191113	0.236713
H	5.119610	3.739979	-1.313655

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	1.337832
F2	C24	1.338098
F3	C24	1.333550
F4	C36	1.321433
F5	C36	1.334120
F6	C36	1.334124
O7	C32	1.386969
O7	C36	1.340651
O8	C29	1.207861
N9	N10	1.329676
N9	C14	1.276859
N10	H47	1.012569
N10	C29	1.391734
N11	C28	1.393674
N11	H48	1.009021
N11	C29	1.358641
N12	C35	1.151113
C13	H38	1.091586
C13	C14	1.507338
C13	C16	1.510973
C13	H37	1.096481
C14	C15	1.474769
C15	C17	1.390006
C15	C19	1.397101
C16	C21	1.391915
C16	C20	1.392403
C17	H39	1.083774
C17	C18	1.390717
C18	C22	1.384343
C18	C24	1.500063
C19	H40	1.081224
C19	C23	1.379837
C20	C25	1.382570
C20	H41	1.083405
C21	H42	1.083139
C21	C26	1.383067
C22	H43	1.080524
C22	C23	1.388798
C23	H44	1.081516
C25	H45	1.081239
C25	C27	1.392551
C26	C27	1.392707
C26	H46	1.081262
C27	C35	1.428095
C28	C31	1.394409
C28	C30	1.395702
C30	C33	1.380993
C30	H49	1.083766
C31	C34	1.386195
C31	H50	1.077341
C32	C34	1.382006
C32	C33	1.383032
C33	H51	1.081371
C34	H52	1.081608

Total SCF energy

	Value	Units
Total Energy	-1892.93762985	Eh
Nuclear Repulsion	3563.31755176	Eh
Electronic Energy	-5456.25518161	Eh
One Electron Energy	-9679.89847137	Eh
Two Electron Energy	4223.64328976	Eh
Potential Energy	-3778.77585445	Eh
Kinetic Energy	1885.83822460	Eh
Virial Ratio	2.00376459
Dispersion correction	-0.025012453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.51956	19.14150	-0.37806
y	3.26603	-5.64287	-2.37683
z	-16.59814	15.12362	-1.47452
μ [Debye]			7.17421

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93762985	Eh
Final Single Point Energy	-1892.9626423
Nuclear Repulsion	3563.31755176	Eh
Dispersion correction	-0.025012453	Eh

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