Flucycloxuron_Z_CONF3_gas

Title:	Flucycloxuron_Z_CONF3_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343815
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_Z_CONF3_gas
Cl	6.165311	4.598625	-0.119041
F	-6.319677	1.210844	-1.885934
F	-6.042092	-0.226271	2.550606
O	3.840792	-3.002410	-0.483776
O	-1.853931	1.261609	-1.264027
O	-4.658482	-1.379279	0.254501
N	4.119100	-1.680735	-0.604514
N	-2.145030	-0.930403	-0.662418
N	-3.844513	0.641056	-0.414527
C	5.348360	-2.047167	1.466463
C	5.411895	-1.496841	2.859191
C	4.383385	-2.522423	2.512522
C	4.839281	-1.219992	0.339645
C	5.157253	0.217914	0.247680
C	4.255655	1.110591	-0.331720
C	6.372051	0.711189	0.717130
C	4.559079	2.455151	-0.445636
C	6.691828	2.053586	0.599792
C	5.780307	2.919672	0.018597
C	2.933288	-3.380639	-1.509703
C	1.584292	-2.747303	-1.340274
C	1.288491	-1.528237	-1.937420
C	0.615924	-3.326819	-0.529388
C	-0.882986	-1.478166	-0.917592
C	0.075576	-0.889049	-1.739284
C	-0.601354	-2.706709	-0.321056
C	-2.519898	0.356500	-0.824611
C	-6.124024	0.473027	0.323239
C	-4.813938	-0.196040	0.050467
C	-6.846391	1.130844	-0.662347
C	-6.709438	0.388348	1.580689
C	-8.085238	1.692234	-0.429807
C	-7.940181	0.946184	1.861407
C	-8.622198	1.595020	0.843853
H	6.119123	-2.759534	1.187690
H	5.077014	-0.479786	3.020119
H	6.248054	-1.788250	3.481460
H	4.502318	-3.531022	2.884770
H	3.353606	-2.200772	2.428818
H	3.299682	0.746607	-0.683699
H	7.087306	0.038841	1.172573
H	3.847859	3.140054	-0.886205
H	7.642584	2.423314	0.957667
H	3.355366	-3.135813	-2.488886
H	2.868214	-4.467002	-1.433126
H	2.027751	-1.057349	-2.572955
H	0.812868	-4.276183	-0.045876
H	-0.115204	0.055864	-2.221203
H	-1.338865	-3.176110	0.319534
H	-2.835122	-1.545958	-0.246386
H	-4.071177	1.617033	-0.531705
H	-8.614057	2.188400	-1.231244
H	-8.351537	0.870646	2.858054
H	-9.589545	2.032716	1.047434

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	1.728021
F2	C30	1.334538
F3	C31	1.328099
O4	N7	1.356045
O4	C20	1.420967
O5	C27	1.206574
O6	C29	1.210723
N7	C13	1.273727
N8	C27	1.350167
N8	C24	1.399254
N8	H50	1.014011
N9	C27	1.415537
N9	H51	1.008781
N9	C29	1.362620
C10	H35	1.085936
C10	C11	1.498862
C10	C12	1.500428
C10	C13	1.487649
C11	H37	1.082266
C11	C12	1.493262
C11	H36	1.082795
C12	H39	1.082086
C12	H38	1.081659
C13	C14	1.475513
C14	C16	1.392637
C14	C15	1.394796
C15	C17	1.383071
C15	H40	1.081785
C16	C18	1.384939
C16	H41	1.082160
C17	C19	1.386611
C17	H42	1.081216
C18	H43	1.081069
C18	C19	1.385194
C20	C21	1.499870
C20	H44	1.094024
C20	H45	1.091001
C21	C22	1.389318
C21	C23	1.389644
C22	C25	1.385273
C22	H46	1.082657
C23	C26	1.381921
C23	H47	1.083449
C24	C26	1.394450
C24	C25	1.393226
C25	H48	1.077731
C26	H49	1.083797
C28	C31	1.389626
C28	C30	1.387774
C28	C29	1.496122
C30	C32	1.379846
C31	C33	1.380113
C32	H52	1.080801
C32	C34	1.385636
C33	C34	1.386200
C33	H53	1.080845
C34	H54	1.081103

Total SCF energy

	Value	Units
Total Energy	-2014.63108956	Eh
Nuclear Repulsion	3327.75683605	Eh
Electronic Energy	-5342.38792561	Eh
One Electron Energy	-9374.64579895	Eh
Two Electron Energy	4032.25787334	Eh
Potential Energy	-4022.36404808	Eh
Kinetic Energy	2007.73295852	Eh
Virial Ratio	2.00343578
Dispersion correction	-0.025717671	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.80815	-24.66917	-1.86102
y	-21.46248	21.20234	-0.26014
z	6.18459	-5.39627	0.78832
μ [Debye]			5.17960

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63108956	Eh
Final Single Point Energy	-2014.65680723
Nuclear Repulsion	3327.75683605	Eh
Dispersion correction	-0.025717671	Eh

Report data

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