Metaflumizone_Z_CONF45_gas

Title:	Metaflumizone_Z_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346529
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_CONF45_gas
F	6.062251	-2.181260	-1.776494
F	4.536399	-3.697979	-1.786177
F	6.129890	-3.782773	-0.339892
F	-9.783481	-0.317159	-0.371152
F	-8.235904	-1.802808	-0.581032
F	-8.253647	-0.088182	-1.867840
O	-7.805722	0.198401	0.292915
O	-1.771842	-1.824654	1.906441
N	0.326192	0.130324	-0.035553
N	-0.088093	-0.766759	0.863593
N	-2.257806	-0.141379	0.420059
N	6.574976	5.601966	1.267465
C	1.949588	1.256054	-1.370546
C	1.557296	0.229444	-0.343960
C	2.653916	-0.577994	0.246058
C	2.967671	2.216403	-0.813057
C	3.421487	-1.395967	-0.572576
C	4.482875	-2.122103	-0.049381
C	2.964036	-0.492302	1.602182
C	2.575766	3.192178	0.099175
C	4.310108	2.121608	-1.160242
C	4.784513	-2.035055	1.301579
C	4.020832	-1.219069	2.122851
C	5.308194	-2.956095	-0.985077
C	3.498917	4.064747	0.643271
C	5.245990	2.987041	-0.622096
C	4.841730	3.965290	0.281956
C	-3.651720	-0.114945	0.425684
C	-1.436355	-0.972050	1.118105
C	-4.270351	0.821756	-0.403831
C	-4.449734	-0.956388	1.201410
C	-6.424419	0.071997	0.297711
C	-5.647709	0.918796	-0.471885
C	-5.829171	-0.857724	1.128996
C	5.800260	4.871057	0.830120
C	-8.498105	-0.496286	-0.620120
H	2.362010	0.759817	-2.254195
H	1.052603	1.785523	-1.694600
H	3.180213	-1.469867	-1.626059
H	2.389747	0.161229	2.246949
H	1.533840	3.271536	0.384741
H	4.632710	1.360793	-1.859968
H	5.608725	-2.593505	1.722347
H	4.258519	-1.144631	3.175126
H	3.185878	4.825782	1.344832
H	6.287704	2.907162	-0.900893
H	0.541817	-1.442790	1.279199
H	-1.794152	0.502670	-0.202798
H	-3.668354	1.489526	-1.008972
H	-4.004932	-1.686102	1.856830
H	-6.108271	1.660118	-1.110389
H	-6.441404	-1.506647	1.740681

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	1.339893
F2	C24	1.337094
F3	C24	1.332233
F4	C36	1.321462
F5	C36	1.333146
F6	C36	1.335333
O7	C32	1.387083
O7	C36	1.340006
O8	C29	1.208701
N9	C14	1.273011
N9	N10	1.335984
N10	C29	1.387347
N10	H47	1.013180
N11	C29	1.360906
N11	C28	1.394176
N11	H48	1.008824
N12	C35	1.151383
C13	H37	1.094157
C13	C14	1.503895
C13	H38	1.090839
C13	C16	1.506505
C14	C15	1.484134
C15	C19	1.393768
C15	C17	1.388671
C16	C20	1.392082
C16	C21	1.389842
C17	C18	1.388363
C17	H39	1.083282
C18	C22	1.386959
C18	C24	1.500740
C19	H40	1.082883
C19	C23	1.384234
C20	C25	1.381892
C20	H41	1.083261
C21	H42	1.082833
C21	C26	1.383637
C22	H43	1.080850
C22	C23	1.386914
C23	H44	1.081350
C25	C27	1.394126
C25	H45	1.081367
C26	C27	1.392016
C26	H46	1.081331
C27	C35	1.428173
C28	C31	1.395207
C28	C30	1.395782
C30	H49	1.083749
C30	C33	1.382448
C31	H50	1.076990
C31	C34	1.384856
C32	C33	1.382977
C32	C34	1.381932
C33	H51	1.081371
C34	H52	1.081706

Total SCF energy

	Value	Units
Total Energy	-1892.93739896	Eh
Nuclear Repulsion	3546.58356744	Eh
Electronic Energy	-5439.52096640	Eh
One Electron Energy	-9646.43738802	Eh
Two Electron Energy	4206.91642162	Eh
Potential Energy	-3778.78384549	Eh
Kinetic Energy	1885.84644653	Eh
Virial Ratio	2.00376009
Dispersion correction	-0.025505933	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.22581	-20.43697	0.78884
y	19.79425	-19.86299	-0.06874
z	9.31738	-9.84278	-0.52540
μ [Debye]			2.41543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93739896	Eh
Final Single Point Energy	-1892.96290489
Nuclear Repulsion	3546.58356744	Eh
Dispersion correction	-0.025505933	Eh

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