Flucycloxuron_Z_CONF339_water

Title:	Flucycloxuron_Z_CONF339_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343671
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_CONF339_water
Cl	5.521901	4.820757	0.175194
F	-5.271056	2.665447	-0.711691
F	-6.890503	-1.154744	1.435309
O	3.826727	-2.960175	-0.152014
O	-2.991982	-0.720106	-2.808013
O	-4.084786	-0.315855	1.162895
N	4.022554	-1.621176	-0.310548
N	-2.257709	-1.103991	-0.675805
N	-4.327852	-0.131309	-1.096067
C	5.441097	-1.890012	1.658265
C	6.441707	-2.960190	1.332252
C	6.888672	-1.697065	1.991972
C	4.806614	-1.114002	0.560127
C	5.018394	0.343130	0.449577
C	5.368473	1.091565	1.572269
C	4.831257	1.011747	-0.761920
C	5.520174	2.467435	1.497399
C	4.984442	2.383263	-0.852166
C	5.326985	3.103597	0.282922
C	2.929355	-3.439604	-1.140286
C	1.562389	-2.826494	-1.037802
C	0.886966	-2.411588	-2.175446
C	0.933400	-2.660060	0.193619
C	-0.997814	-1.678753	-0.878089
C	-0.381485	-1.848794	-2.114759
C	-0.322576	-2.092016	0.273813
C	-3.134012	-0.675677	-1.600125
C	-6.038525	0.729818	0.350542
C	-4.722555	0.048273	0.191822
C	-6.264261	2.028829	-0.082716
C	-7.078599	0.100513	1.021625
C	-7.457028	2.686362	0.131061
C	-8.292191	0.712395	1.249465
C	-8.468248	2.013326	0.799937
H	4.778120	-2.099871	2.492747
H	6.708692	-3.105057	0.293523
H	6.409074	-3.870931	1.915311
H	7.170628	-1.727000	3.036016
H	7.456688	-0.993786	1.396086
H	5.516729	0.607198	2.527901
H	4.570357	0.457073	-1.652416
H	5.784982	3.031234	2.381246
H	4.840973	2.882291	-1.800772
H	3.340539	-3.283465	-2.142128
H	2.888794	-4.516622	-0.966601
H	1.358441	-2.519171	-3.145025
H	1.425001	-2.969374	1.107609
H	-0.857068	-1.539372	-3.029988
H	-0.789185	-1.964553	1.243620
H	-2.551323	-1.008729	0.292141
H	-4.959517	0.173555	-1.826175
H	-7.590028	3.702215	-0.214805
H	-9.081702	0.183964	1.765703
H	-9.412007	2.510941	0.973633

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	1.731542
F2	C30	1.336917
F3	C31	1.334985
O4	N7	1.362498
O4	C20	1.418383
O5	C27	1.217021
O6	C29	1.217506
N7	C13	1.276734
N8	C24	1.399502
N8	H50	1.015974
N8	C27	1.343774
N9	C29	1.358933
N9	H51	1.012423
N9	C27	1.405583
C10	C13	1.486831
C10	C11	1.500928
C10	H35	1.086250
C10	C12	1.498019
C11	H36	1.082232
C11	C12	1.493483
C11	H37	1.081883
C12	H38	1.081861
C12	H39	1.082739
C13	C14	1.476586
C14	C15	1.393968
C14	C16	1.396350
C15	C17	1.386231
C15	H40	1.081584
C16	C18	1.382992
C16	H41	1.081071
C17	H42	1.081285
C17	C19	1.384550
C18	C19	1.387315
C18	H43	1.081418
C20	H44	1.094139
C20	C21	1.501667
C20	H45	1.091687
C21	C22	1.386570
C21	C23	1.392740
C22	C25	1.389024
C22	H46	1.083488
C23	H47	1.082924
C23	C26	1.380790
C24	C26	1.397716
C24	C25	1.392167
C25	H48	1.076831
C26	H49	1.083742
C28	C29	1.490461
C28	C31	1.388572
C28	C30	1.387840
C30	C32	1.378674
C31	C33	1.378084
C32	H52	1.081328
C32	C34	1.386701
C33	C34	1.387621
C33	H53	1.081235
C34	H54	1.080959

Solvation input


CPCM Dielectric	-0.04830729Eh
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	-2014.65153650	Eh
Nuclear Repulsion	3300.39536299	Eh
Electronic Energy	-5315.04689950	Eh
One Electron Energy	-9321.09194714	Eh
Two Electron Energy	4006.04504764	Eh
Potential Energy	-4022.30931979	Eh
Kinetic Energy	2007.65778329	Eh
Virial Ratio	2.00348354
Dispersion correction	-0.024874952	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.21271	-30.95896	-1.74625
y	-23.01927	23.03958	0.02031
z	3.36126	-2.23259	1.12867
μ [Debye]			5.28528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6515365	Eh
Final Single Point Energy	-2014.67641145
CPCM Dielectric	-0.04830729	Eh
Nuclear Repulsion	3300.39536299	Eh
Dispersion correction	-0.024874952	Eh

Report data

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