Metaflumizone_Z_CONF73_gas

Title:	Metaflumizone_Z_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346515
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_CONF73_gas
F	6.208902	-2.349065	-1.615703
F	6.178784	-0.287924	-1.002612
F	4.690146	-1.020088	-2.371785
F	-7.719039	1.724713	-1.224343
F	-9.473866	0.492626	-1.015526
F	-7.784195	-0.207381	-2.152701
O	-7.709715	-0.086039	0.068640
O	-1.699179	-2.757650	-0.110136
N	0.308795	-0.344338	1.356379
N	-0.072016	-1.486005	0.775962
N	-2.242497	-0.734922	0.836862
N	6.040499	4.434792	-2.196724
C	1.915031	1.190414	2.233088
C	1.538784	-0.119078	1.589369
C	2.641748	-1.060634	1.262462
C	2.818235	1.987753	1.329339
C	3.433769	-0.844302	0.141141
C	4.514287	-1.674494	-0.124990
C	2.921479	-2.141506	2.096149
C	2.284731	2.672866	0.240884
C	4.197778	1.969711	1.501661
C	4.793057	-2.744536	0.711771
C	3.987601	-2.980354	1.816008
C	5.401483	-1.340032	-1.287810
C	3.108836	3.316369	-0.663402
C	5.035267	2.601220	0.599623
C	4.491877	3.275598	-0.490253
C	-3.613239	-0.635094	0.606911
C	-1.397805	-1.731396	0.452849
C	-4.390573	-1.642553	0.035555
C	-4.231225	0.557178	0.987952
C	-6.339786	-0.248559	0.216147
C	-5.747331	-1.439696	-0.157903
C	-5.585448	0.754933	0.796386
C	5.350133	3.918454	-1.433631
C	-8.153443	0.471900	-1.066299
H	1.001085	1.742321	2.456859
H	2.421489	0.995534	3.182661
H	3.207307	-0.017451	-0.519362
H	2.307052	-2.320082	2.970055
H	1.212106	2.689598	0.090847
H	4.626473	1.433636	2.338885
H	5.630328	-3.398709	0.512937
H	4.199005	-3.818951	2.465208
H	2.688010	3.843884	-1.508459
H	6.107539	2.567107	0.732546
H	0.597279	-2.181459	0.467757
H	-1.801603	0.053924	1.285495
H	-3.946821	-2.578027	-0.261624
H	-3.645871	1.348948	1.440831
H	-6.346022	-2.228431	-0.593226
H	-6.048280	1.681024	1.108669

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	1.333262
F2	C24	1.338830
F3	C24	1.335427
F4	C36	1.335375
F5	C36	1.321561
F6	C36	1.333430
O7	C36	1.340253
O7	C32	1.387399
O8	C29	1.208708
N9	C14	1.271967
N9	N10	1.336153
N10	H47	1.013214
N10	C29	1.386483
N11	C28	1.393476
N11	C29	1.361591
N11	H48	1.008929
N12	C35	1.151313
C13	C14	1.506886
C13	H37	1.090858
C13	C16	1.506084
C13	H38	1.093694
C14	C15	1.486582
C15	C19	1.393401
C15	C17	1.389769
C16	C20	1.392387
C16	C21	1.390381
C17	C18	1.388367
C17	H39	1.082235
C18	C22	1.386676
C18	C24	1.500377
C19	C23	1.385194
C19	H40	1.083107
C20	C25	1.382381
C20	H41	1.083197
C21	C26	1.383425
C21	H42	1.082636
C22	C23	1.386978
C22	H43	1.080972
C23	H44	1.081387
C25	C27	1.394434
C25	H45	1.081429
C26	H46	1.081018
C26	C27	1.392080
C27	C35	1.428226
C28	C30	1.394873
C28	C31	1.395927
C30	H49	1.077192
C30	C33	1.385413
C31	H50	1.083807
C31	C34	1.381928
C32	C33	1.381928
C32	C34	1.383004
C33	H51	1.081684
C34	H52	1.081378

Total SCF energy

	Value	Units
Total Energy	-1892.93546473	Eh
Nuclear Repulsion	3619.52661674	Eh
Electronic Energy	-5512.46208147	Eh
One Electron Energy	-9792.65498549	Eh
Two Electron Energy	4280.19290402	Eh
Potential Energy	-3778.78693583	Eh
Kinetic Energy	1885.85147109	Eh
Virial Ratio	2.00375639
Dispersion correction	-0.026907612	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.72889	-17.86961	0.85928
y	1.34459	-1.87845	-0.53386
z	24.14803	-21.39466	2.75338
μ [Debye]			7.45594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93546473	Eh
Final Single Point Energy	-1892.96237234
Nuclear Repulsion	3619.52661674	Eh
Dispersion correction	-0.026907612	Eh

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