Flucycloxuron_E_CONF116_water

Title:	Flucycloxuron_E_CONF116_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343941
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_CONF116_water
Cl	-6.974343	0.249380	-5.624720
F	6.749223	1.515830	0.063415
F	6.008396	-1.380815	3.649653
O	-4.206959	1.102185	0.199270
O	2.563709	-0.081365	-0.827371
O	4.311731	0.822359	2.811247
N	-4.109021	-0.214909	0.568174
N	2.107208	0.810466	1.225034
N	4.241048	0.064874	0.663367
C	-4.345517	-2.481426	-0.042288
C	-2.977995	-3.091899	-0.243349
C	-3.554412	-2.972657	1.127570
C	-4.520265	-1.035806	-0.315790
C	-5.120934	-0.676044	-1.620528
C	-4.654206	-1.293442	-2.779406
C	-6.176903	0.228818	-1.721518
C	-5.211047	-1.006682	-4.015609
C	-6.753650	0.511775	-2.948776
C	-6.259818	-0.104675	-4.087889
C	-3.495597	1.907094	1.123325
C	-2.020317	1.622364	1.122041
C	-1.319517	1.461433	-0.068185
C	-1.315784	1.513398	2.314173
C	0.734216	1.070266	1.121202
C	0.039448	1.188567	-0.082489
C	0.042789	1.248633	2.318063
C	2.901208	0.256357	0.292223
C	6.327835	0.061537	1.842709
C	4.869819	0.367648	1.830210
C	7.226240	0.653284	0.966416
C	6.853031	-0.806055	2.791278
C	8.581006	0.400902	1.008951
C	8.196181	-1.106320	2.859966
C	9.054240	-0.491098	1.959762
H	-5.181016	-3.094545	-0.360798
H	-2.171953	-2.420464	-0.511825
H	-2.927668	-4.067788	-0.707959
H	-3.908960	-3.873232	1.611197
H	-3.126010	-2.241981	1.799429
H	-3.839270	-2.003481	-2.726979
H	-6.581108	0.704226	-0.838557
H	-4.830379	-1.486350	-4.906917
H	-7.580066	1.206564	-3.010680
H	-3.695028	2.931255	0.801514
H	-3.903249	1.793575	2.132558
H	-1.834077	1.547393	-1.017593
H	-1.832771	1.627749	3.259323
H	0.537644	1.082729	-1.032235
H	0.569529	1.161919	3.261252
H	2.522207	0.965101	2.138355
H	4.794088	-0.357474	-0.072540
H	9.250109	0.891907	0.315801
H	8.563121	-1.804946	3.599430
H	10.112190	-0.709165	2.002436

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	1.731401
F2	C30	1.336765
F3	C31	1.334378
O4	N7	1.371284
O4	C20	1.416966
O5	C27	1.217149
O6	C29	1.216823
N7	C13	1.274514
N8	H50	1.015033
N8	C24	1.401208
N8	C27	1.344474
N9	H51	1.012813
N9	C27	1.403419
N9	C29	1.359613
C10	H35	1.084169
C10	C12	1.495233
C10	C13	1.481606
C10	C11	1.511033
C11	C12	1.491943
C11	H36	1.082870
C11	H37	1.082014
C12	H39	1.081115
C12	H38	1.081959
C13	C14	1.480734
C14	C16	1.394290
C14	C15	1.393561
C15	H40	1.082139
C15	C17	1.385821
C16	H41	1.081210
C16	C18	1.385231
C17	H42	1.081397
C17	C19	1.385194
C18	C19	1.386167
C18	H43	1.081447
C20	H44	1.091898
C20	C21	1.502506
C20	H45	1.094357
C21	C22	1.390560
C21	C23	1.389035
C22	C25	1.386162
C22	H46	1.083299
C23	H47	1.083356
C23	C26	1.384137
C24	C25	1.394837
C24	C26	1.393687
C25	H48	1.077691
C26	H49	1.083780
C28	C30	1.387511
C28	C31	1.388643
C28	C29	1.489856
C30	C32	1.378730
C31	C33	1.378016
C32	C34	1.386959
C32	H52	1.081315
C33	H53	1.081448
C33	C34	1.387491
C34	H54	1.081033

Solvation input


CPCM Dielectric	-0.04828736Eh
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	-2014.65104086	Eh
Nuclear Repulsion	3313.37286705	Eh
Electronic Energy	-5328.02390791	Eh
One Electron Energy	-9347.10718675	Eh
Two Electron Energy	4019.08327884	Eh
Potential Energy	-4022.30285782	Eh
Kinetic Energy	2007.65181696	Eh
Virial Ratio	2.00348627
Dispersion correction	-0.025531824	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.15755	19.71038	2.55283
y	-8.42808	7.54789	-0.88019
z	9.42838	-8.59621	0.83217
μ [Debye]			7.18218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65104086	Eh
Final Single Point Energy	-2014.67657268
CPCM Dielectric	-0.04828736	Eh
Nuclear Repulsion	3313.37286705	Eh
Dispersion correction	-0.025531824	Eh

Report data

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