Flucycloxuron_E_CONF96_gas

Title:	Flucycloxuron_E_CONF96_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344066
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_CONF96_gas
Cl	-6.846472	-1.600181	4.191507
F	6.818131	2.466318	0.424385
F	6.185673	-2.060801	-0.505943
O	-4.081363	1.150074	-1.045103
O	2.513211	1.676677	1.869968
O	4.541214	0.229455	-1.442261
N	-3.909587	0.014860	-1.779251
N	2.222151	1.103408	-0.330517
N	4.285139	0.894305	0.723418
C	-4.368034	-2.275451	-2.053172
C	-5.331248	-2.420316	-3.208820
C	-3.868380	-2.272549	-3.460497
C	-4.389677	-1.032724	-1.241014
C	-4.995852	-1.126603	0.106500
C	-6.172980	-1.850703	0.276723
C	-4.393800	-0.561259	1.230099
C	-6.753820	-1.994674	1.526008
C	-4.955120	-0.712969	2.485456
C	-6.138199	-1.422124	2.625783
C	-3.242875	2.171055	-1.555806
C	-1.798781	1.932444	-1.228724
C	-0.946071	1.321481	-2.139735
C	-1.288414	2.258243	0.021377
C	0.873974	1.396344	-0.556722
C	0.370533	1.060120	-1.813711
C	0.027384	2.001199	0.370970
C	2.922089	1.265198	0.811704
C	6.450452	0.209699	-0.048868
C	5.002491	0.445579	-0.343960
C	7.317314	1.235600	0.296023
C	6.997884	-1.057830	-0.191503
C	8.667004	1.031345	0.499380
C	8.339091	-1.310852	0.011478
C	9.167246	-0.253091	0.354428
H	-4.189987	-3.174500	-1.473503
H	-5.968137	-1.573193	-3.429264
H	-5.795270	-3.385366	-3.366770
H	-3.315044	-3.142433	-3.788244
H	-3.512045	-1.334772	-3.861587
H	-6.653010	-2.304402	-0.580811
H	-3.466847	-0.014032	1.134086
H	-7.675093	-2.548242	1.642086
H	-4.474919	-0.281045	3.352481
H	-3.386307	2.268103	-2.636478
H	-3.601980	3.086909	-1.083349
H	-1.317680	1.038028	-3.116259
H	-1.931882	2.733880	0.752714
H	1.015906	0.584101	-2.542958
H	0.384003	2.274122	1.350171
H	2.739753	0.725208	-1.116603
H	4.765441	1.014845	1.602458
H	9.307681	1.861931	0.759816
H	8.721941	-2.315689	-0.098122
H	10.221439	-0.433550	0.512198

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	1.727671
F2	C30	1.334289
F3	C31	1.328349
O4	N7	1.362788
O4	C20	1.416433
O5	C27	1.206822
O6	C29	1.210682
N7	C13	1.271856
N8	C24	1.398056
N8	C27	1.349355
N8	H50	1.014336
N9	H51	1.008926
N9	C29	1.362074
N9	C27	1.415366
C10	H35	1.084438
C10	C12	1.493394
C10	C11	1.511387
C10	C13	1.484735
C11	H36	1.082516
C11	H37	1.082398
C11	C12	1.491697
C12	H39	1.080404
C12	H38	1.081803
C13	C14	1.480559
C14	C16	1.394473
C14	C15	1.392454
C15	H40	1.082421
C15	C17	1.385213
C16	H41	1.080702
C16	C18	1.383480
C17	H42	1.081044
C17	C19	1.384308
C18	H43	1.081149
C18	C19	1.386459
C20	H44	1.094460
C20	C21	1.499775
C20	H45	1.091311
C21	C22	1.389364
C21	C23	1.389018
C22	H46	1.082607
C22	C25	1.381321
C23	C26	1.385500
C23	H47	1.084037
C24	C26	1.393979
C24	C25	1.395178
C25	H48	1.083929
C26	H49	1.077264
C28	C29	1.496432
C28	C31	1.388040
C28	C30	1.386677
C30	C32	1.380122
C31	C33	1.379876
C32	H52	1.080818
C32	C34	1.386012
C33	H53	1.080872
C33	C34	1.386475
C34	H54	1.081101

Total SCF energy

	Value	Units
Total Energy	-2014.63105064	Eh
Nuclear Repulsion	3310.10506862	Eh
Electronic Energy	-5324.73611926	Eh
One Electron Energy	-9339.17828186	Eh
Two Electron Energy	4014.44216260	Eh
Potential Energy	-4022.36651174	Eh
Kinetic Energy	2007.73546110	Eh
Virial Ratio	2.00343451
Dispersion correction	-0.025464179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.09965	23.18799	2.08834
y	-2.77222	2.22532	-0.54690
z	-21.04592	20.59668	-0.44924
μ [Debye]			5.60469

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63105064	Eh
Final Single Point Energy	-2014.65651482
Nuclear Repulsion	3310.10506862	Eh
Dispersion correction	-0.025464179	Eh

Report data

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