Flucycloxuron_E_CONF195_gas

Title:	Flucycloxuron_E_CONF195_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344135
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C25H20ClF2N3O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Flucycloxuron_E_CONF195_gas
Cl	-5.391723	-0.759012	-6.095322
F	6.317666	0.346885	-0.699557
F	6.107155	-0.220181	3.933417
O	-4.294369	0.878189	0.149136
O	2.846935	3.065632	0.367587
O	3.916993	-0.571876	2.025016
N	-4.394169	-0.373749	0.672409
N	1.968766	1.152674	1.275745
N	4.267499	1.476648	1.093835
C	-4.984898	-2.629753	0.376981
C	-4.953063	-2.897073	1.846239
C	-6.266204	-2.878287	1.139053
C	-4.716594	-1.273974	-0.166904
C	-4.882284	-1.095593	-1.626680
C	-5.959970	-1.699830	-2.269820
C	-3.957967	-0.391018	-2.397438
C	-6.129781	-1.593973	-3.640286
C	-4.106949	-0.294593	-3.769504
C	-5.197860	-0.889995	-4.383791
C	-3.704056	1.750134	1.098346
C	-2.208998	1.623018	1.152026
C	-1.389092	2.547631	0.520477
C	-1.599503	0.559200	1.811938
C	0.590234	1.375336	1.199298
C	-0.005839	2.445324	0.537309
C	-0.224957	0.435102	1.833224
C	2.960244	1.976596	0.875061
C	6.150746	0.071069	1.615987
C	4.668536	0.277299	1.599993
C	6.918074	0.069774	0.459400
C	6.805415	-0.233108	2.803604
C	8.267511	-0.218823	0.459652
C	8.155104	-0.516213	2.852078
C	8.877295	-0.511032	1.668778
H	-4.660238	-3.435443	-0.272324
H	-4.716596	-2.071019	2.501416
H	-4.557832	-3.852428	2.164263
H	-6.785906	-3.813292	0.972977
H	-6.913489	-2.026493	1.303788
H	-6.686906	-2.256436	-1.692401
H	-3.101066	0.073465	-1.931073
H	-6.978054	-2.057179	-4.124666
H	-3.377591	0.243043	-4.359204
H	-3.987202	2.753628	0.776543
H	-4.148389	1.572869	2.082116
H	-1.835108	3.385854	-0.002202
H	-2.207154	-0.183237	2.312635
H	0.590712	3.192367	0.040611
H	0.225027	-0.401236	2.355940
H	2.263340	0.280836	1.702467
H	4.974422	2.128604	0.789025
H	8.821048	-0.219639	-0.468692
H	8.625805	-0.737120	3.799669
H	9.934076	-0.737861	1.689983

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.727448
F2	C30	1.334339
F3	C31	1.328236
O4	C20	1.417659
O4	N7	1.360560
O5	C27	1.206801
O6	C29	1.211016
N7	C13	1.272324
N8	H50	1.014380
N8	C27	1.349972
N8	C24	1.398490
N9	C27	1.416589
N9	H51	1.008809
N9	C29	1.362154
C10	C11	1.493718
C10	C12	1.511379
C10	C13	1.485239
C10	H35	1.084499
C11	H36	1.080527
C11	H37	1.081688
C11	C12	1.491578
C12	H39	1.082436
C12	H38	1.082546
C13	C14	1.479939
C14	C16	1.394581
C14	C15	1.392889
C15	C17	1.384998
C15	H40	1.082432
C16	H41	1.080518
C16	C18	1.383495
C17	H42	1.081088
C17	C19	1.384508
C18	C19	1.386340
C18	H43	1.081093
C20	C21	1.501412
C20	H45	1.093919
C20	H44	1.091205
C21	C23	1.392364
C21	C22	1.387807
C22	H46	1.083855
C22	C25	1.387133
C23	C26	1.380301
C23	H47	1.082197
C24	C26	1.396581
C24	C25	1.392267
C25	H48	1.077337
C26	H49	1.084057
C28	C29	1.496574
C28	C30	1.387980
C28	C31	1.389802
C30	C32	1.379952
C31	C33	1.379913
C32	H52	1.080845
C32	C34	1.385355
C33	H53	1.080874
C33	C34	1.386285
C34	H54	1.081058

Total SCF energy

	Value	Units
Total Energy	-2014.63114055	Eh
Nuclear Repulsion	3293.38062136	Eh
Electronic Energy	-5308.01176191	Eh
One Electron Energy	-9305.70946065	Eh
Two Electron Energy	3997.69769874	Eh
Potential Energy	-4022.34981168	Eh
Kinetic Energy	2007.71867113	Eh
Virial Ratio	2.00344295
Dispersion correction	-0.025097316	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32006	29.15388	1.83381
y	-6.84939	6.07696	-0.77243
z	14.10536	-13.37764	0.72772
μ [Debye]			5.38543

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63114055	Eh
Final Single Point Energy	-2014.65623787
Nuclear Repulsion	3293.38062136	Eh
Dispersion correction	-0.025097316	Eh

Report data

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