Metaflumizone_E_CONF7_gas

Title:	Metaflumizone_E_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346630
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_CONF7_gas
F	-0.778100	-5.761368	-0.982821
F	-0.806816	-6.141034	1.135873
F	0.452320	-4.588824	0.331261
F	6.363488	2.970544	1.378050
F	8.226825	2.078296	0.763754
F	6.752376	0.909081	1.811671
O	6.448174	1.519163	-0.306092
O	0.153110	2.711178	-1.786517
N	-1.471726	-0.188198	-0.836206
N	-1.256073	1.008280	-1.377506
N	0.972534	0.767125	-0.871591
N	-6.376363	5.456520	1.938974
C	-3.854039	-0.011690	-1.385578
C	-2.644195	-0.691110	-0.800545
C	-2.780897	-2.019564	-0.176631
C	-4.345592	1.208449	-0.641540
C	-1.739200	-2.941218	-0.235751
C	-1.860911	-4.182668	0.367444
C	-3.946832	-2.369545	0.502309
C	-4.095250	1.393769	0.714445
C	-5.105890	2.159096	-1.319292
C	-3.023345	-4.520011	1.048844
C	-4.061048	-3.605411	1.115873
C	-0.744920	-5.173722	0.218593
C	-4.607568	2.491197	1.384892
C	-5.623499	3.257743	-0.661142
C	-5.379823	3.425275	0.700543
C	2.337825	1.021485	-0.749829
C	0.009840	1.587529	-1.365969
C	2.936270	2.245448	-1.046546
C	3.136722	-0.029929	-0.298995
C	5.076365	1.352569	-0.421049
C	4.301799	2.401729	-0.877204
C	4.499339	0.128993	-0.133540
C	-5.926302	4.551873	1.387079
C	6.929457	1.864638	0.895987
H	-3.628166	0.264416	-2.422519
H	-4.671512	-0.731513	-1.462959
H	-0.839483	-2.678308	-0.775926
H	-4.768536	-1.667353	0.577175
H	-3.490338	0.679869	1.260028
H	-5.300897	2.035797	-2.377746
H	-3.127583	-5.484331	1.525632
H	-4.965271	-3.857808	1.652490
H	-4.408609	2.625292	2.439251
H	-6.214610	3.987485	-1.197008
H	-2.007468	1.637095	-1.633481
H	0.650226	-0.134123	-0.552133
H	2.348367	3.074328	-1.403760
H	2.690735	-0.991523	-0.073465
H	4.762627	3.351017	-1.115146
H	5.104900	-0.700519	0.204475

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	1.337843
F2	C24	1.334513
F3	C24	1.337230
F4	C36	1.332567
F5	C36	1.321476
F6	C36	1.335262
O7	C36	1.340142
O7	C32	1.386661
O8	C29	1.208294
N9	N10	1.330816
N9	C14	1.276274
N10	C29	1.392192
N10	H47	1.012683
N11	H48	1.009051
N11	C28	1.394111
N11	C29	1.358032
N12	C35	1.151316
C13	H37	1.096586
C13	H38	1.091968
C13	C14	1.505854
C13	C16	1.511276
C14	C15	1.474024
C15	C17	1.392147
C15	C19	1.393862
C16	C21	1.393245
C16	C20	1.391298
C17	C18	1.385589
C17	H39	1.081851
C18	C22	1.389014
C18	C24	1.499927
C19	C23	1.384511
C19	H40	1.083456
C20	H41	1.083159
C20	C25	1.384311
C21	C26	1.381342
C21	H42	1.083308
C22	H43	1.080789
C22	C23	1.384851
C23	H44	1.081333
C25	C27	1.391838
C25	H45	1.081314
C26	C27	1.393424
C26	H46	1.081244
C27	C35	1.428004
C28	C30	1.394368
C28	C31	1.395335
C30	C33	1.384836
C30	H49	1.077160
C31	H50	1.083712
C31	C34	1.381795
C32	C33	1.381581
C32	C34	1.383025
C33	H51	1.081724
C34	H52	1.081225

Total SCF energy

	Value	Units
Total Energy	-1892.93781286	Eh
Nuclear Repulsion	3585.94275569	Eh
Electronic Energy	-5478.88056855	Eh
One Electron Energy	-9725.28383613	Eh
Two Electron Energy	4246.40326758	Eh
Potential Energy	-3778.78899031	Eh
Kinetic Energy	1885.85117745	Eh
Virial Ratio	2.00375779
Dispersion correction	-0.024942308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-44.46069	42.34224	-2.11845
y	10.99150	-12.99065	-1.99916
z	-9.32362	8.60971	-0.71392
μ [Debye]			7.62291

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1892.93781286	Eh
Final Single Point Energy	-1892.96275517
Nuclear Repulsion	3585.94275569	Eh
Dispersion correction	-0.024942308	Eh

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