Metaflumizone_E_CONF105_gas

Title:	Metaflumizone_E_CONF105_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346646
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_CONF105_gas
F	-5.356623	-3.930867	-0.005299
F	-4.480012	-3.915169	1.958386
F	-4.342373	-5.679195	0.733842
F	7.316275	3.459507	1.223813
F	9.064996	2.216325	1.030064
F	7.352206	1.517190	2.131920
O	7.314609	1.662716	-0.088101
O	1.121376	2.887017	-1.996897
N	-0.529361	-0.055973	-1.231555
N	-0.311425	1.188374	-1.651708
N	1.875939	0.962165	-0.988486
N	-7.091033	3.187598	2.548662
C	-2.909788	0.010416	-1.898694
C	-1.670992	-0.619458	-1.311585
C	-1.748871	-2.008159	-0.815478
C	-3.809061	0.695783	-0.895838
C	-2.946189	-2.528694	-0.335047
C	-3.011460	-3.834659	0.134964
C	-0.618647	-2.827294	-0.824719
C	-5.190793	0.576697	-1.016504
C	-3.291973	1.468811	0.140212
C	-1.882361	-4.638135	0.123376
C	-0.687630	-4.126441	-0.361808
C	-4.301598	-4.345310	0.704816
C	-6.041720	1.214865	-0.132932
C	-4.132894	2.115423	1.027718
C	-5.513596	1.991753	0.894733
C	3.229635	1.216262	-0.771571
C	0.951095	1.768949	-1.571459
C	3.968102	0.202600	-0.159090
C	3.876735	2.396965	-1.133967
C	5.946294	1.531582	-0.272671
C	5.318140	0.354619	0.092274
C	5.231324	2.545329	-0.881796
C	-6.385881	2.654150	1.811299
C	7.744025	2.206954	1.058993
H	-2.639003	0.725058	-2.683881
H	-3.476416	-0.763684	-2.419281
H	-3.832041	-1.907226	-0.304472
H	0.311674	-2.444361	-1.220839
H	-5.611058	-0.026932	-1.811627
H	-2.222270	1.569063	0.271260
H	-1.923141	-5.658185	0.478253
H	0.192402	-4.754451	-0.387749
H	-7.113047	1.109895	-0.234563
H	-3.720731	2.714839	1.827713
H	-1.026220	1.766275	-2.075737
H	1.529813	0.064882	-0.682730
H	3.482561	-0.722860	0.127974
H	3.335770	3.197477	-1.610647
H	5.878082	-0.445839	0.556125
H	5.730099	3.457473	-1.180083

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	1.337574
F2	C24	1.337270
F3	C24	1.334824
F4	C36	1.333801
F5	C36	1.321321
F6	C36	1.334342
O7	C32	1.386920
O7	C36	1.340305
O8	C29	1.208333
N9	N10	1.331324
N9	C14	1.275634
N10	H47	1.012276
N10	C29	1.391928
N11	C28	1.394314
N11	H48	1.009161
N11	C29	1.358711
N12	C35	1.151308
C13	C16	1.511337
C13	H37	1.095699
C13	C14	1.508660
C13	H38	1.091471
C14	C15	1.476712
C15	C17	1.391165
C15	C19	1.395877
C16	C21	1.392247
C16	C20	1.392094
C17	H39	1.082539
C17	C18	1.389502
C18	C22	1.385847
C18	C24	1.499984
C19	H40	1.081224
C19	C23	1.380879
C20	C25	1.382763
C20	H41	1.083149
C21	H42	1.082353
C21	C26	1.383084
C22	H43	1.080788
C22	C23	1.387305
C23	H44	1.081446
C25	H45	1.081244
C25	C27	1.392324
C26	C27	1.392594
C26	H46	1.081282
C27	C35	1.428196
C28	C31	1.394320
C28	C30	1.395700
C30	C33	1.381628
C30	H49	1.083804
C31	C34	1.385826
C31	H50	1.077352
C32	C34	1.381991
C32	C33	1.383114
C33	H51	1.081400
C34	H52	1.081554

Total SCF energy

	Value	Units
Total Energy	-1892.93682560	Eh
Nuclear Repulsion	3560.32605010	Eh
Electronic Energy	-5453.26287570	Eh
One Electron Energy	-9673.83247867	Eh
Two Electron Energy	4220.56960298	Eh
Potential Energy	-3778.76165322	Eh
Kinetic Energy	1885.82482762	Eh
Virial Ratio	2.00377129
Dispersion correction	-0.025040509	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.28576	19.24594	-0.03981
y	3.96456	-5.80153	-1.83697
z	-17.13150	15.48744	-1.64407
μ [Debye]			6.26696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.9368256	Eh
Final Single Point Energy	-1892.96186611
Nuclear Repulsion	3560.3260501	Eh
Dispersion correction	-0.025040509	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License