Metaflumizone_E_CONF52_gas

Title:	Metaflumizone_E_CONF52_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346638
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_CONF52_gas
F	-5.376094	-4.073152	-0.798375
F	-5.232184	-3.699118	1.311486
F	-4.698854	-5.631750	0.527721
F	9.376541	2.108182	0.412990
F	7.927904	3.066088	-0.861850
F	8.175741	0.940586	-0.943119
O	7.297939	1.845252	0.890343
O	1.153716	2.960233	-1.128666
N	-0.450435	-0.083549	-0.728544
N	-0.210078	1.177434	-1.084101
N	1.926106	0.981677	-0.251200
N	-7.710584	3.024726	1.757906
C	-2.669610	-0.018181	-1.801650
C	-1.558801	-0.653613	-1.006675
C	-1.746888	-2.034293	-0.521706
C	-3.755927	0.642148	-0.984018
C	-3.028633	-2.549865	-0.365065
C	-3.225340	-3.841858	0.106489
C	-0.658439	-2.846902	-0.198233
C	-5.028277	0.776842	-1.535089
C	-3.526654	1.128810	0.298600
C	-2.139112	-4.640215	0.422133
C	-0.855322	-4.132871	0.264200
C	-4.635244	-4.321032	0.288899
C	-6.047849	1.388858	-0.832737
C	-4.540732	1.744601	1.012477
C	-5.806062	1.879083	0.449106
C	3.265821	1.267061	0.015631
C	1.006248	1.799145	-0.828259
C	4.094710	0.189984	0.330399
C	3.807428	2.551874	-0.000669
C	5.962742	1.656999	0.566514
C	5.436975	0.378544	0.601156
C	5.151641	2.738474	0.276388
C	-6.858656	2.510920	1.178517
C	8.172066	1.986234	-0.116669
H	-2.260178	0.709206	-2.511354
H	-3.118998	-0.786380	-2.434534
H	-3.890754	-1.935935	-0.591094
H	0.346099	-2.469019	-0.328298
H	-5.226437	0.392537	-2.528258
H	-2.554056	1.019488	0.761698
H	-2.275865	-5.649769	0.782947
H	-0.002848	-4.755352	0.499629
H	-7.032375	1.483243	-1.269535
H	-4.352975	2.117109	2.010054
H	-0.919068	1.781881	-1.479249
H	1.619804	0.035900	-0.080513
H	3.691252	-0.815546	0.353725
H	3.192325	3.406202	-0.228718
H	6.067789	-0.465497	0.844637
H	5.556774	3.740905	0.277235

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	1.338831
F2	C24	1.337460
F3	C24	1.333816
F4	C36	1.321427
F5	C36	1.334539
F6	C36	1.332821
O7	C32	1.386743
O7	C36	1.340913
O8	C29	1.208353
N9	N10	1.332017
N9	C14	1.277030
N10	H47	1.012010
N10	C29	1.389758
N11	H48	1.008687
N11	C28	1.395521
N11	C29	1.359187
N12	C35	1.151290
C13	C14	1.506538
C13	H38	1.092072
C13	C16	1.511503
C13	H37	1.095630
C14	C15	1.475415
C15	C17	1.390403
C15	C19	1.396313
C16	C21	1.390868
C16	C20	1.393089
C17	C18	1.389353
C17	H39	1.082244
C18	C22	1.384520
C18	C24	1.500237
C19	C23	1.380697
C19	H40	1.081115
C20	H41	1.083209
C20	C25	1.381083
C21	C26	1.384620
C21	H42	1.082755
C22	H43	1.080781
C22	C23	1.389409
C23	H44	1.081490
C25	C27	1.393522
C25	H45	1.081200
C26	C27	1.391593
C26	H46	1.081284
C27	C35	1.428010
C28	C31	1.394399
C28	C30	1.395074
C30	C33	1.382223
C30	H49	1.083703
C31	H50	1.077142
C31	C34	1.385095
C32	C34	1.382623
C32	C33	1.382779
C33	H51	1.081487
C34	H52	1.081204

Total SCF energy

	Value	Units
Total Energy	-1892.93670874	Eh
Nuclear Repulsion	3552.18591563	Eh
Electronic Energy	-5445.12262437	Eh
One Electron Energy	-9657.57308848	Eh
Two Electron Energy	4212.45046411	Eh
Potential Energy	-3778.76571402	Eh
Kinetic Energy	1885.82900528	Eh
Virial Ratio	2.00376901
Dispersion correction	-0.024991970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.74091	19.97877	0.23786
y	5.19476	-7.00074	-1.80598
z	-4.30971	3.31511	-0.99460
μ [Debye]			5.27531

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93670874	Eh
Final Single Point Energy	-1892.96170071
Nuclear Repulsion	3552.18591563	Eh
Dispersion correction	-0.024991970	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License