Flucycloxuron_Z_CONF311_water

Title:	Flucycloxuron_Z_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343686
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_CONF311_water
Cl	6.527057	4.669693	-0.901731
F	-5.758521	1.783392	1.998712
F	-7.033223	-0.232689	-2.017553
O	3.757211	-2.764104	-0.180355
O	-3.058881	-1.873853	1.920182
O	-4.350770	0.463126	-1.231589
N	4.089879	-1.479686	-0.495045
N	-2.412953	-1.061572	-0.115631
N	-4.509436	-0.586310	0.782971
C	5.290069	-1.618735	1.618076
C	6.322747	-2.710676	1.556313
C	6.649542	-1.407497	2.207166
C	4.865805	-0.941601	0.365378
C	5.302108	0.432468	0.051483
C	5.525105	1.355808	1.072033
C	5.474899	0.845636	-1.270120
C	5.895895	2.660227	0.787110
C	5.851215	2.143913	-1.569151
C	6.055412	3.043902	-0.534786
C	2.771213	-3.249836	-1.080001
C	1.414044	-2.671163	-0.805609
C	0.820571	-2.817921	0.443549
C	0.713670	-1.972673	-1.780966
C	-1.139788	-1.622531	-0.271324
C	-0.436274	-2.304929	0.722645
C	-0.545958	-1.460175	-1.523335
C	-3.266795	-1.225142	0.911308
C	-6.347788	0.749121	-0.011442
C	-4.975421	0.207484	-0.218664
C	-6.692300	1.543081	1.073948
C	-7.332095	0.536278	-0.969088
C	-7.942716	2.105104	1.219200
C	-8.600236	1.064000	-0.860942
C	-8.893304	1.853863	0.241534
H	4.481290	-1.787646	2.322838
H	6.777847	-2.920191	0.596490
H	6.165195	-3.583041	2.176809
H	6.723453	-1.369993	3.286008
H	7.335231	-0.748052	1.690376
H	5.399793	1.066537	2.107023
H	5.330147	0.144903	-2.081094
H	6.057099	3.364626	1.591588
H	5.989914	2.443476	-2.599027
H	3.070814	-3.062404	-2.114581
H	2.769310	-4.330130	-0.925726
H	1.342069	-3.350061	1.230358
H	1.149919	-1.828552	-2.761990
H	-0.843660	-2.445190	1.709587
H	-1.074094	-0.925821	-2.304137
H	-2.756977	-0.518235	-0.901882
H	-5.127226	-0.775383	1.562948
H	-8.166386	2.728451	2.074073
H	-9.342337	0.862464	-1.621160
H	-9.881134	2.282147	0.339124

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	1.732136
F2	C30	1.335994
F3	C31	1.334134
O4	N7	1.363608
O4	C20	1.420384
O5	C27	1.217325
O6	C29	1.217193
N7	C13	1.277468
N8	H50	1.015755
N8	C24	1.399952
N8	C27	1.345513
N9	H51	1.012807
N9	C27	1.403116
N9	C29	1.360340
C10	C13	1.485854
C10	C11	1.504185
C10	H35	1.085976
C10	C12	1.496601
C11	H36	1.082715
C11	C12	1.492876
C11	H37	1.082062
C12	H38	1.082021
C12	H39	1.082640
C13	C14	1.475451
C14	C15	1.394205
C14	C16	1.395421
C15	C17	1.385704
C15	H40	1.081936
C16	C18	1.384398
C16	H41	1.081508
C17	H42	1.081365
C17	C19	1.385663
C18	H43	1.081490
C18	C19	1.386213
C20	H44	1.093274
C20	C21	1.500687
C20	H45	1.091256
C21	C22	1.390735
C21	C23	1.389148
C22	H46	1.083606
C22	C25	1.385899
C23	C26	1.384085
C23	H47	1.083278
C24	C26	1.395179
C24	C25	1.395913
C25	H48	1.076890
C26	H49	1.083565
C28	C30	1.388212
C28	C29	1.489867
C28	C31	1.389694
C30	C32	1.378589
C31	C33	1.377813
C32	C34	1.386568
C32	H52	1.081387
C33	H53	1.081324
C33	C34	1.387525
C34	H54	1.081092

Solvation input


CPCM Dielectric	-0.04851307Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2014.65244296	Eh
Nuclear Repulsion	3271.58027976	Eh
Electronic Energy	-5286.23272271	Eh
One Electron Energy	-9263.44904942	Eh
Two Electron Energy	3977.21632671	Eh
Potential Energy	-4022.30239513	Eh
Kinetic Energy	2007.64995218	Eh
Virial Ratio	2.00348790
Dispersion correction	-0.024646669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.93854	-29.10264	-2.16410
y	-21.75075	21.89176	0.14100
z	6.27670	-5.81274	0.46396
μ [Debye]			5.63710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65244296	Eh
Final Single Point Energy	-2014.67708963
CPCM Dielectric	-0.04851307	Eh
Nuclear Repulsion	3271.58027976	Eh
Dispersion correction	-0.024646669	Eh

Report data

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