Flucycloxuron_E_CONF17_gas

Title:	Flucycloxuron_E_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344139
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_CONF17_gas
Cl	-7.067454	-4.915275	1.525042
F	6.547270	1.834720	2.588311
F	6.379174	-0.327352	-1.546970
O	-4.235149	0.932480	0.482067
O	2.714723	2.474143	-1.666710
O	4.296455	0.304617	1.487994
N	-4.206065	0.843158	-0.875062
N	2.119804	1.328685	0.227657
N	4.342120	1.520850	-0.438617
C	-4.572959	-0.407409	-2.827048
C	-3.953034	0.643818	-3.688471
C	-3.212888	-0.627666	-3.450096
C	-4.670702	-0.239885	-1.353781
C	-5.253887	-1.368805	-0.595060
C	-4.950463	-2.671274	-0.988011
C	-6.136533	-1.188860	0.469577
C	-5.493579	-3.765219	-0.336873
C	-6.699735	-2.274616	1.117627
C	-6.370019	-3.558721	0.715065
C	-3.495312	2.072862	0.886230
C	-2.018289	1.901141	0.690954
C	-1.371846	2.417094	-0.423264
C	-1.260279	1.177776	1.604947
C	0.739579	1.540504	0.305634
C	-0.010704	2.249920	-0.629190
C	0.095840	1.000133	1.420372
C	2.980370	1.818695	-0.689128
C	6.404910	0.747870	0.526708
C	4.911298	0.822205	0.582506
C	7.167966	1.218920	1.587812
C	7.086493	0.136089	-0.514914
C	8.542101	1.097388	1.619791
C	8.457750	-0.018979	-0.518919
C	9.177257	0.468059	0.560267
H	-5.390404	-0.971667	-3.261957
H	-3.594423	1.539878	-3.202792
H	-4.395761	0.803925	-4.662570
H	-3.130451	-1.345379	-4.256221
H	-2.359615	-0.592250	-2.784951
H	-4.269035	-2.837638	-1.812064
H	-6.408444	-0.194386	0.790573
H	-5.239420	-4.769275	-0.646492
H	-7.392824	-2.121978	1.933245
H	-3.854444	2.959458	0.354753
H	-3.733724	2.194556	1.944396
H	-1.943644	2.968957	-1.158924
H	-1.733453	0.749121	2.480149
H	0.452865	2.671379	-1.505481
H	0.665920	0.442916	2.154785
H	2.536805	0.800023	0.986077
H	4.948526	1.926241	-1.135383
H	9.098599	1.487120	2.460351
H	8.944286	-0.514094	-1.347373
H	10.252518	0.357440	0.575157

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	1.727054
F2	C30	1.328710
F3	C31	1.334248
O4	N7	1.360376
O4	C20	1.418160
O5	C27	1.206585
O6	C29	1.210718
N7	C13	1.272023
N8	C24	1.398560
N8	C27	1.349510
N8	H50	1.014186
N9	C27	1.416273
N9	H51	1.008738
N9	C29	1.361896
C10	C11	1.493799
C10	C13	1.485979
C10	H35	1.084320
C10	C12	1.512116
C11	H36	1.080467
C11	H37	1.081901
C11	C12	1.490406
C12	H39	1.082473
C12	H38	1.082472
C13	C14	1.479940
C14	C16	1.394595
C14	C15	1.393880
C15	H40	1.082167
C15	C17	1.384078
C16	C18	1.384208
C16	H41	1.079793
C17	C19	1.384688
C17	H42	1.081013
C18	C19	1.385530
C18	H43	1.081158
C20	H45	1.091497
C20	C21	1.499739
C20	H44	1.094302
C21	C23	1.390403
C21	C22	1.387652
C22	C25	1.386744
C22	H46	1.082913
C23	H47	1.083336
C23	C26	1.380103
C24	C25	1.392872
C24	C26	1.396081
C25	H48	1.077223
C26	H49	1.083902
C28	C31	1.387014
C28	C29	1.496501
C28	C30	1.389275
C30	C32	1.379869
C31	C33	1.380003
C32	C34	1.386387
C32	H52	1.080797
C33	C34	1.385474
C33	H53	1.080829
C34	H54	1.081039

Total SCF energy

	Value	Units
Total Energy	-2014.63115805	Eh
Nuclear Repulsion	3299.64756144	Eh
Electronic Energy	-5314.27871949	Eh
One Electron Energy	-9318.36023149	Eh
Two Electron Energy	4004.08151200	Eh
Potential Energy	-4022.36507865	Eh
Kinetic Energy	2007.73392061	Eh
Virial Ratio	2.00343533
Dispersion correction	-0.025206708	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.20029	20.29107	2.09078
y	10.18321	-10.12423	0.05898
z	-14.49364	14.32608	-0.16756
μ [Debye]			5.33348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63115805	Eh
Final Single Point Energy	-2014.65636475
Nuclear Repulsion	3299.64756144	Eh
Dispersion correction	-0.025206708	Eh

Report data

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