Flucycloxuron_Z_CONF313_water

Title:	Flucycloxuron_Z_CONF313_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343684
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_CONF313_water
Cl	6.027239	4.772499	-0.046510
F	-7.207412	-0.969232	-1.011669
F	-5.272980	2.319091	1.689057
O	3.789651	-2.877399	-0.068231
O	-3.035086	-0.690545	-2.788041
O	-4.207959	-0.317449	1.163315
N	4.079036	-1.562997	-0.291040
N	-2.323384	-1.065676	-0.649002
N	-4.388708	-0.086977	-1.096064
C	5.273769	-1.802008	1.819176
C	6.277208	-2.909874	1.671893
C	6.661711	-1.639579	2.356290
C	4.817851	-1.054237	0.618268
C	5.158281	0.371241	0.441213
C	5.194430	0.955658	-0.826076
C	5.409469	1.175830	1.551622
C	5.462174	2.304379	-0.982544
C	5.673647	2.529039	1.410058
C	5.696472	3.083166	0.141011
C	2.893002	-3.357977	-1.053723
C	1.528543	-2.734929	-0.966002
C	0.817186	-2.428672	-2.116565
C	0.924683	-2.475775	0.262097
C	-1.052450	-1.622509	-0.838675
C	-0.461198	-1.885830	-2.071879
C	-0.340116	-1.924374	0.325206
C	-3.193837	-0.643407	-1.581742
C	-6.183690	0.660957	0.316202
C	-4.838075	0.032441	0.182129
C	-7.327496	0.136014	-0.270556
C	-6.351687	1.788612	1.110916
C	-8.576198	0.695362	-0.101062
C	-7.576664	2.389869	1.301196
C	-8.687494	1.829924	0.687832
H	4.491616	-1.974265	2.553026
H	6.687789	-3.091987	0.686776
H	6.129183	-3.801872	2.266350
H	6.784061	-1.644002	3.431321
H	7.335749	-0.972969	1.832872
H	5.021351	0.353436	-1.707379
H	5.386709	0.754918	2.547696
H	5.491971	2.739015	-1.972287
H	5.856181	3.139268	2.283944
H	3.310288	-3.222502	-2.056424
H	2.838082	-4.432487	-0.866063
H	1.265330	-2.612548	-3.085948
H	1.440148	-2.700112	1.187726
H	-0.965240	-1.670446	-2.999095
H	-0.785478	-1.724434	1.292727
H	-2.612281	-0.946172	0.317174
H	-4.982988	0.265534	-1.836723
H	-9.441570	0.249194	-0.571376
H	-7.659459	3.276213	1.914820
H	-9.657587	2.285584	0.828911

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	1.731594
F2	C30	1.336128
F3	C31	1.333890
O4	N7	1.364199
O4	C20	1.416379
O5	C27	1.217613
O6	C29	1.217454
N7	C13	1.277312
N8	H50	1.015499
N8	C24	1.400469
N8	C27	1.343876
N9	H51	1.012921
N9	C29	1.360136
N9	C27	1.404711
C10	C13	1.486339
C10	C11	1.501982
C10	H35	1.086265
C10	C12	1.497083
C11	H36	1.082681
C11	C12	1.493282
C11	H37	1.082105
C12	H38	1.081980
C12	H39	1.082895
C13	C14	1.476221
C14	C16	1.394083
C14	C15	1.396020
C15	C17	1.383914
C15	H40	1.081352
C16	C18	1.386003
C16	H41	1.081595
C17	H42	1.081382
C17	C19	1.387004
C18	H43	1.081376
C18	C19	1.384940
C20	H44	1.094482
C20	C21	1.502542
C20	H45	1.092156
C21	C23	1.392851
C21	C22	1.386945
C22	C25	1.389583
C22	H46	1.083673
C23	H47	1.082968
C23	C26	1.381210
C24	C26	1.397555
C24	C25	1.392734
C25	H48	1.077116
C26	H49	1.083707
C28	C31	1.389748
C28	C30	1.388576
C28	C29	1.491203
C30	C32	1.378715
C31	C33	1.377783
C32	H52	1.081263
C32	C34	1.386352
C33	H53	1.081201
C33	C34	1.386974
C34	H54	1.081023

Solvation input


CPCM Dielectric	-0.04875186Eh
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	-2014.65204485	Eh
Nuclear Repulsion	3284.86238555	Eh
Electronic Energy	-5299.51443040	Eh
One Electron Energy	-9289.94564916	Eh
Two Electron Energy	3990.43121875	Eh
Potential Energy	-4022.28910506	Eh
Kinetic Energy	2007.63706022	Eh
Virial Ratio	2.00349415
Dispersion correction	-0.024770551	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.83349	-29.71989	-1.88640
y	-22.49966	22.53911	0.03945
z	4.99570	-3.80087	1.19482
μ [Debye]			5.67662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65204485	Eh
Final Single Point Energy	-2014.6768154
CPCM Dielectric	-0.04875186	Eh
Nuclear Repulsion	3284.86238555	Eh
Dispersion correction	-0.024770551	Eh

Report data

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