Flucycloxuron_E_CONF348_water

Title:	Flucycloxuron_E_CONF348_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343850
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_CONF348_water
Cl	-2.307809	-1.431092	-5.186044
F	5.467279	-0.234861	-1.237500
F	5.635017	0.642207	3.354087
O	-4.841856	1.520552	-0.204476
O	1.262117	-0.408878	2.849906
O	3.743423	1.530905	0.178541
N	-5.123577	0.484456	0.665938
N	1.261852	1.157714	1.186836
N	3.209024	0.043518	1.816780
C	-5.215512	-1.829524	1.000357
C	-5.660002	-3.133426	0.391978
C	-4.313976	-3.036948	1.015692
C	-4.880775	-0.662924	0.163806
C	-4.257383	-0.859970	-1.168471
C	-2.875200	-0.761272	-1.299809
C	-5.029868	-1.135174	-2.290580
C	-2.269082	-0.936490	-2.533541
C	-4.435463	-1.312888	-3.531593
C	-3.058348	-1.210361	-3.640130
C	-4.216743	2.588644	0.498671
C	-2.769876	2.282457	0.750178
C	-2.361610	1.616579	1.899142
C	-1.808434	2.565368	-0.215971
C	-0.094958	1.495488	1.105352
C	-1.043702	1.223678	2.089474
C	-0.491309	2.183890	-0.043553
C	1.831892	0.249869	1.999601
C	5.488069	0.210157	1.058268
C	4.073023	0.669405	0.972829
C	6.151816	-0.199722	-0.093128
C	6.230578	0.227510	2.232146
C	7.471200	-0.596139	-0.090895
C	7.558352	-0.140340	2.279898
C	8.168976	-0.557318	1.107392
H	-5.673748	-1.564014	1.945253
H	-5.717887	-3.207437	-0.686101
H	-6.439243	-3.668236	0.918426
H	-4.149363	-3.505929	1.976582
H	-3.449653	-3.035703	0.363660
H	-2.259217	-0.550089	-0.434149
H	-6.106306	-1.210652	-2.205194
H	-1.194487	-0.857952	-2.625776
H	-5.044808	-1.526700	-4.399017
H	-4.322766	3.459324	-0.149527
H	-4.750237	2.791322	1.431777
H	-3.082941	1.394786	2.676059
H	-2.090017	3.089689	-1.121411
H	-0.777797	0.721473	3.005070
H	0.239374	2.416867	-0.809052
H	1.867342	1.581297	0.490256
H	3.574953	-0.691184	2.409208
H	7.942165	-0.927499	-1.006178
H	8.102044	-0.098170	3.213622
H	9.207353	-0.857054	1.126954

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	1.732594
F2	C30	1.333946
F3	C31	1.336195
O4	C20	1.423377
O4	N7	1.382202
O5	C27	1.217214
O6	C29	1.217256
N7	C13	1.275763
N8	C24	1.400594
N8	C27	1.345257
N8	H50	1.015512
N9	H51	1.012256
N9	C27	1.404456
N9	C29	1.360324
C10	C12	1.506942
C10	C11	1.505941
C10	H35	1.083192
C10	C13	1.474050
C11	H37	1.081844
C11	C12	1.486645
C11	H36	1.082166
C12	H39	1.082683
C12	H38	1.081827
C13	C14	1.484051
C14	C16	1.389820
C14	C15	1.391913
C15	H40	1.083236
C15	C17	1.385704
C16	C18	1.387448
C16	H41	1.082454
C17	C19	1.386537
C17	H42	1.081402
C18	C19	1.385185
C18	H43	1.081407
C20	H45	1.093792
C20	C21	1.500143
C20	H44	1.090635
C21	C22	1.389314
C21	C23	1.392068
C22	H46	1.083102
C22	C25	1.388337
C23	H47	1.083523
C23	C26	1.382053
C24	C25	1.393733
C24	C26	1.396773
C25	H48	1.077604
C26	H49	1.083589
C28	C31	1.389104
C28	C30	1.390782
C28	C29	1.490156
C30	C32	1.377652
C31	C33	1.378614
C32	C34	1.387188
C32	H52	1.081365
C33	C34	1.386183
C33	H53	1.081305
C34	H54	1.080949

Solvation input


CPCM Dielectric	-0.04906661Eh
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	-2014.65034325	Eh
Nuclear Repulsion	3452.66829429	Eh
Electronic Energy	-5467.31863754	Eh
One Electron Energy	-9625.21559429	Eh
Two Electron Energy	4157.89695675	Eh
Potential Energy	-4022.28951919	Eh
Kinetic Energy	2007.63917594	Eh
Virial Ratio	2.00349224
Dispersion correction	-0.028356011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.96853	32.52766	2.55913
y	-4.39299	3.26829	-1.12471
z	10.70599	-10.37378	0.33221
μ [Debye]			7.15528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65034325	Eh
Final Single Point Energy	-2014.67869926
CPCM Dielectric	-0.04906661	Eh
Nuclear Repulsion	3452.66829429	Eh
Dispersion correction	-0.028356011	Eh

Report data

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