Flucycloxuron_E_CONF70_gas

Title:	Flucycloxuron_E_CONF70_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344073
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_CONF70_gas
Cl	-6.411539	-1.091162	-5.628814
F	5.865059	-1.083942	3.501424
F	6.733154	1.697881	-0.138067
O	-4.302731	1.275584	0.058750
O	2.544461	-0.055264	-1.064547
O	4.229828	1.194774	2.510380
N	-4.271414	0.101338	0.758013
N	2.043292	0.986152	0.915628
N	4.190324	0.226740	0.446206
C	-4.508238	-2.235010	0.767412
C	-3.135919	-2.849070	0.934820
C	-3.889588	-2.353982	2.122022
C	-4.621983	-0.920770	0.086746
C	-5.072057	-0.929932	-1.323188
C	-4.574804	-1.901016	-2.190221
C	-6.004469	-0.017816	-1.815191
C	-4.973690	-1.953178	-3.515395
C	-6.425010	-0.071466	-3.132564
C	-5.899833	-1.034181	-3.979858
C	-3.522442	2.233458	0.737535
C	-2.060881	1.880767	0.760961
C	-1.446687	1.277792	-0.329745
C	-1.281972	2.160427	1.874806
C	0.675968	1.256212	0.795504
C	-0.097854	0.961718	-0.326180
C	0.067163	1.860907	1.893691
C	2.846493	0.373541	0.022520
C	6.250973	0.304668	1.668812
C	4.793158	0.633323	1.597826
C	6.736411	-0.533386	2.662479
C	7.179286	0.869468	0.808101
C	8.078928	-0.827879	2.787259
C	8.532204	0.614249	0.902850
C	8.969795	-0.245102	1.898658
H	-5.308511	-2.927799	0.530756
H	-2.289504	-2.262321	0.600222
H	-3.033937	-3.916236	0.784506
H	-4.319005	-3.083144	2.796037
H	-3.547812	-1.445656	2.597196
H	-3.853981	-2.623857	-1.830874
H	-6.424269	0.736089	-1.165466
H	-4.568109	-2.703392	-4.179808
H	-7.155580	0.635600	-3.500058
H	-3.688150	3.162454	0.186409
H	-3.892164	2.381171	1.758331
H	-2.029096	1.036082	-1.210339
H	-1.732739	2.612492	2.750370
H	0.339823	0.492118	-1.191461
H	0.651403	2.087097	2.778275
H	2.484127	1.270722	1.783624
H	4.751302	-0.252667	-0.241776
H	8.415641	-1.498624	3.565112
H	9.223160	1.081060	0.215186
H	10.025144	-0.462884	1.986039

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	1.727468
F2	C30	1.328983
F3	C31	1.334367
O4	N7	1.367042
O4	C20	1.409653
O5	C27	1.206985
O6	C29	1.210505
N7	C13	1.272086
N8	H50	1.014265
N8	C24	1.398906
N8	C27	1.348357
N9	C29	1.361964
N9	H51	1.008884
N9	C27	1.416666
C10	C12	1.493938
C10	C11	1.512731
C10	H35	1.084620
C10	C13	1.484409
C11	H36	1.082889
C11	H37	1.082515
C11	C12	1.490831
C12	H39	1.080582
C12	H38	1.081838
C13	C14	1.480056
C14	C16	1.394064
C14	C15	1.393561
C15	H40	1.082227
C15	C17	1.384889
C16	C18	1.383909
C16	H41	1.080161
C17	C19	1.384927
C17	H42	1.081093
C18	C19	1.385835
C18	H43	1.081077
C20	H44	1.092809
C20	C21	1.503696
C20	H45	1.095691
C21	C22	1.389407
C21	C23	1.387645
C22	C25	1.385376
C22	H46	1.083083
C23	H47	1.083589
C23	C26	1.382112
C24	C25	1.394167
C24	C26	1.393669
C25	H48	1.077403
C26	H49	1.083968
C28	C29	1.496087
C28	C30	1.387573
C28	C31	1.386213
C30	C32	1.380090
C31	C33	1.380037
C32	H52	1.080893
C32	C34	1.386681
C33	C34	1.386219
C33	H53	1.080840
C34	H54	1.081123

Total SCF energy

	Value	Units
Total Energy	-2014.63085233	Eh
Nuclear Repulsion	3328.94982147	Eh
Electronic Energy	-5343.58067380	Eh
One Electron Energy	-9376.96337731	Eh
Two Electron Energy	4033.38270351	Eh
Potential Energy	-4022.35789290	Eh
Kinetic Energy	2007.72704058	Eh
Virial Ratio	2.00343862
Dispersion correction	-0.025867136	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.70668	20.66094	1.95426
y	-4.61551	4.14679	-0.46872
z	13.06454	-12.23129	0.83325
μ [Debye]			5.52987

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63085233	Eh
Final Single Point Energy	-2014.65671946
Nuclear Repulsion	3328.94982147	Eh
Dispersion correction	-0.025867136	Eh

Report data

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