Metaflumizone_Z_CONF76_gas

Title:	Metaflumizone_Z_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346513
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_CONF76_gas
F	4.471751	-1.194045	-2.423869
F	6.013224	-2.464188	-1.616950
F	6.027440	-0.348770	-1.208435
F	-7.647568	1.146013	-1.779467
F	-9.527538	0.384515	-1.045232
F	-8.099114	-0.942607	-1.955748
O	-7.748893	-0.089317	0.067254
O	-1.707203	-2.705830	0.065748
N	0.274144	-0.147633	1.306929
N	-0.089956	-1.331276	0.804620
N	-2.259877	-0.586247	0.761893
N	6.440671	4.170130	-2.217074
C	1.867982	1.440345	2.117638
C	1.499015	0.095763	1.547825
C	2.600499	-0.866973	1.288029
C	2.864365	2.137763	1.230248
C	3.344729	-0.761891	0.119515
C	4.404726	-1.625622	-0.116452
C	2.911911	-1.863730	2.209267
C	2.440681	2.771347	0.065200
C	4.226500	2.069067	1.500217
C	4.716421	-2.612967	0.806704
C	3.962434	-2.733322	1.964460
C	5.233201	-1.415982	-1.349335
C	3.355525	3.309227	-0.821132
C	5.153294	2.597628	0.620023
C	4.719796	3.215399	-0.549736
C	-3.635101	-0.533502	0.549417
C	-1.411972	-1.619802	0.506814
C	-4.409852	-1.618371	0.139060
C	-4.260724	0.692428	0.781787
C	-6.375835	-0.240239	0.191995
C	-5.775868	-1.464646	-0.034702
C	-5.621366	0.843812	0.601549
C	5.671834	3.745524	-1.472686
C	-8.237693	0.121484	-1.162602
H	0.958927	2.032550	2.231545
H	2.296162	1.304558	3.115323
H	3.095258	0.005466	-0.602152
H	2.332407	-1.956211	3.119597
H	1.382658	2.829594	-0.159830
H	4.570076	1.573860	2.399648
H	5.539219	-3.292142	0.632938
H	4.199732	-3.508024	2.680663
H	3.019567	3.795552	-1.726669
H	6.211109	2.525312	0.831162
H	0.583940	-2.058165	0.595374
H	-1.824788	0.250354	1.120357
H	-3.957840	-2.578568	-0.045850
H	-3.675630	1.546358	1.103147
H	-6.368985	-2.316575	-0.338217
H	-6.093922	1.798559	0.788854

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	1.335547
F2	C24	1.333713
F3	C24	1.337763
F4	C36	1.333578
F5	C36	1.321613
F6	C36	1.334382
O7	C36	1.340115
O7	C32	1.386948
O8	C29	1.208783
N9	N10	1.336373
N9	C14	1.271842
N10	H47	1.013058
N10	C29	1.385519
N11	C28	1.392541
N11	C29	1.360972
N11	H48	1.008811
N12	C35	1.151310
C13	H38	1.094144
C13	H37	1.090900
C13	C14	1.506228
C13	C16	1.505534
C14	C15	1.485807
C15	C19	1.392545
C15	C17	1.389369
C16	C20	1.392219
C16	C21	1.390329
C17	C18	1.387554
C17	H39	1.082532
C18	C22	1.387163
C18	C24	1.500107
C19	C23	1.385539
C19	H40	1.083087
C20	C25	1.382693
C20	H41	1.083256
C21	H42	1.082705
C21	C26	1.383136
C22	C23	1.386860
C22	H43	1.080958
C23	H44	1.081397
C25	C27	1.394165
C25	H45	1.081377
C26	H46	1.081102
C26	C27	1.392084
C27	C35	1.428022
C28	C30	1.394838
C28	C31	1.395817
C30	H49	1.077258
C30	C33	1.385577
C31	C34	1.380851
C31	H50	1.083884
C32	C33	1.382217
C32	C34	1.382796
C33	H51	1.081523
C34	H52	1.081635

Total SCF energy

	Value	Units
Total Energy	-1892.93519586	Eh
Nuclear Repulsion	3621.69503144	Eh
Electronic Energy	-5514.63022730	Eh
One Electron Energy	-9797.02986715	Eh
Two Electron Energy	4282.39963985	Eh
Potential Energy	-3778.81040339	Eh
Kinetic Energy	1885.87520753	Eh
Virial Ratio	2.00374361
Dispersion correction	-0.026995405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.75744	-18.96570	0.79174
y	5.15697	-5.32647	-0.16950
z	24.71708	-22.00425	2.71283
μ [Debye]			7.19603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93519586	Eh
Final Single Point Energy	-1892.96219127
Nuclear Repulsion	3621.69503144	Eh
Dispersion correction	-0.026995405	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License