Flucycloxuron_E_CONF97_water

Title:	Flucycloxuron_E_CONF97_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343817
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_CONF97_water
Cl	-5.991582	-2.750062	-5.498659
F	5.704543	-1.882648	1.372892
F	6.764096	2.666256	1.255206
O	-4.185415	1.097897	-0.640565
O	2.466136	2.746025	2.790239
O	4.198586	0.169823	0.061966
N	-4.333240	0.228603	0.410731
N	2.006724	1.499889	0.930246
N	4.122441	1.509536	1.901965
C	-4.835411	-1.971436	1.115299
C	-3.568967	-2.567096	1.684584
C	-4.439391	-1.702530	2.532210
C	-4.725932	-0.933565	0.064243
C	-5.043753	-1.354379	-1.319416
C	-4.453882	-2.507386	-1.832352
C	-5.945318	-0.649246	-2.114837
C	-4.733386	-2.939950	-3.119241
C	-6.246690	-1.080225	-3.396065
C	-5.628747	-2.218032	-3.891410
C	-3.536208	2.277632	-0.206832
C	-2.086468	2.062716	0.125906
C	-1.500353	2.722414	1.195934
C	-1.281159	1.229458	-0.647025
C	0.643350	1.743220	0.724314
C	-0.152320	2.581770	1.501036
C	0.058479	1.069538	-0.351772
C	2.796259	1.973040	1.909648
C	6.178187	0.403918	1.323406
C	4.745963	0.682840	1.020660
C	6.612929	-0.909023	1.458019
C	7.145214	1.395553	1.415564
C	7.929611	-1.235396	1.699508
C	8.476494	1.117954	1.642573
C	8.857025	-0.207410	1.788318
H	-5.650935	-2.668087	0.959566
H	-2.631033	-2.154000	1.335420
H	-3.554678	-3.633515	1.867042
H	-5.034296	-2.176837	3.301451
H	-4.087486	-0.711864	2.784396
H	-3.758014	-3.075967	-1.228970
H	-6.440929	0.233389	-1.734591
H	-4.257618	-3.829797	-3.508008
H	-6.954960	-0.529452	-3.999764
H	-3.635657	2.967646	-1.047607
H	-4.061632	2.721084	0.644270
H	-2.104761	3.370419	1.819731
H	-1.695420	0.692154	-1.491198
H	0.247908	3.121901	2.342494
H	0.663801	0.412639	-0.965607
H	2.443435	0.856332	0.277136
H	4.659325	1.851588	2.689319
H	8.223427	-2.269585	1.815465
H	9.198882	1.920592	1.700109
H	9.895519	-0.444548	1.972603

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	1.731460
F2	C30	1.334300
F3	C31	1.336283
O4	C20	1.414697
O4	N7	1.372132
O5	C27	1.217344
O6	C29	1.217334
N7	C13	1.274714
N8	C24	1.400145
N8	C27	1.344048
N8	H50	1.015596
N9	C27	1.404868
N9	H51	1.012507
N9	C29	1.359744
C10	H35	1.083815
C10	C11	1.510886
C10	C12	1.495587
C10	C13	1.481175
C11	H36	1.082721
C11	H37	1.082010
C11	C12	1.491168
C12	H38	1.081948
C12	H39	1.081136
C13	C14	1.480745
C14	C16	1.393817
C14	C15	1.393010
C15	H40	1.082398
C15	C17	1.386116
C16	C18	1.384960
C16	H41	1.081324
C17	C19	1.385309
C17	H42	1.081352
C18	H43	1.081411
C18	C19	1.386299
C20	H45	1.094118
C20	C21	1.502880
C20	H44	1.092205
C21	C23	1.392934
C21	C22	1.386972
C22	C25	1.389266
C22	H46	1.083671
C23	H47	1.083022
C23	C26	1.381079
C24	C25	1.392679
C24	C26	1.397814
C25	H48	1.077022
C26	H49	1.083847
C28	C29	1.490207
C28	C30	1.389581
C28	C31	1.388155
C30	C32	1.377856
C31	C33	1.378732
C32	H52	1.081351
C32	C34	1.387350
C33	C34	1.386591
C33	H53	1.081380
C34	H54	1.081048

Solvation input


CPCM Dielectric	-0.04754195Eh
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	-2014.65147940	Eh
Nuclear Repulsion	3302.57013831	Eh
Electronic Energy	-5317.22161771	Eh
One Electron Energy	-9325.21167633	Eh
Two Electron Energy	4007.99005863	Eh
Potential Energy	-4022.29388856	Eh
Kinetic Energy	2007.64240916	Eh
Virial Ratio	2.00349119
Dispersion correction	-0.025158027	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.29686	23.64853	2.35167
y	-0.46458	-0.55483	-1.01940
z	14.02642	-13.24361	0.78281
μ [Debye]			6.81199

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6514794	Eh
Final Single Point Energy	-2014.67663743
CPCM Dielectric	-0.04754195	Eh
Nuclear Repulsion	3302.57013831	Eh
Dispersion correction	-0.025158027	Eh

Report data

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