Flucycloxuron_E_CONF42_water

Title:	Flucycloxuron_E_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343826
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_CONF42_water
Cl	-7.912143	-3.155697	2.523639
F	7.043441	2.569730	-0.851074
F	6.070043	-1.485658	1.241582
O	-4.019975	1.091263	-0.435347
O	2.620770	1.344173	2.549741
O	4.567821	0.955745	-1.084251
N	-3.639439	0.326225	-1.505836
N	2.270418	1.411627	0.292554
N	4.381524	1.015840	1.187502
C	-3.924111	-1.685055	-2.716130
C	-4.456157	-1.277316	-4.068399
C	-2.990037	-1.267088	-3.807103
C	-4.187848	-0.823304	-1.540124
C	-5.104792	-1.368316	-0.513254
C	-6.336936	-1.884953	-0.906011
C	-4.748514	-1.423651	0.833032
C	-7.211055	-2.428270	0.022706
C	-5.604966	-1.980279	1.768469
C	-6.833965	-2.471039	1.354739
C	-3.310795	2.324983	-0.443580
C	-1.840947	2.139483	-0.213718
C	-0.932722	2.233350	-1.262190
C	-1.352686	1.805809	1.044200
C	0.895645	1.662828	0.206415
C	0.415333	2.004575	-1.058394
C	-0.004510	1.567778	1.267668
C	3.016714	1.269200	1.401504
C	6.512978	0.552060	0.190069
C	5.062193	0.852694	0.022870
C	7.467974	1.427760	-0.306029
C	6.973083	-0.621442	0.767928
C	8.819701	1.171676	-0.232583
C	8.314356	-0.929827	0.851896
C	9.231368	-0.019405	0.347962
H	-3.969323	-2.745018	-2.497361
H	-4.965835	-0.324410	-4.128482
H	-4.868151	-2.054227	-4.698528
H	-2.386906	-2.047148	-4.252447
H	-2.492359	-0.312008	-3.712536
H	-6.629445	-1.858906	-1.947966
H	-3.787603	-1.052564	1.163173
H	-8.169826	-2.815033	-0.294305
H	-5.313319	-2.027929	2.808650
H	-3.490887	2.860110	-1.380345
H	-3.764086	2.900867	0.364181
H	-1.280395	2.489408	-2.255374
H	-2.036330	1.725061	1.881202
H	1.104246	2.083036	-1.890936
H	0.319945	1.303269	2.260291
H	2.765908	1.368339	-0.592611
H	4.910188	0.945796	2.048806
H	9.533397	1.885801	-0.619840
H	8.633680	-1.860771	1.299619
H	10.287418	-0.242025	0.408690

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	1.731344
F2	C30	1.334690
F3	C31	1.336674
O4	C20	1.423049
O4	N7	1.369685
O5	C27	1.216898
O6	C29	1.216857
N7	C13	1.274106
N8	H50	1.015333
N8	C24	1.400187
N8	C27	1.344252
N9	C27	1.404526
N9	H51	1.013033
N9	C29	1.358784
C10	H35	1.083248
C10	C13	1.481608
C10	C11	1.509290
C10	C12	1.495798
C11	H36	1.082318
C11	C12	1.489258
C11	H37	1.081847
C12	H39	1.081112
C12	H38	1.081939
C13	C14	1.480637
C14	C15	1.392606
C14	C16	1.393730
C15	H40	1.082548
C15	C17	1.386287
C16	C18	1.385059
C16	H41	1.081688
C17	H42	1.081353
C17	C19	1.385041
C18	H43	1.081344
C18	C19	1.386527
C20	H44	1.093765
C20	C21	1.499233
C20	H45	1.090685
C21	C23	1.389998
C21	C22	1.390316
C22	H46	1.082985
C22	C25	1.382434
C23	C26	1.387146
C23	H47	1.083726
C24	C26	1.394837
C24	C25	1.395433
C25	H48	1.083459
C26	H49	1.077282
C28	C31	1.386623
C28	C29	1.491011
C28	C30	1.387437
C30	C32	1.377730
C31	C33	1.378827
C32	C34	1.387507
C32	H52	1.081344
C33	H53	1.081240
C33	C34	1.386985
C34	H54	1.080967

Solvation input


CPCM Dielectric	-0.04805184Eh
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	-2014.65096566	Eh
Nuclear Repulsion	3290.81957809	Eh
Electronic Energy	-5305.47054375	Eh
One Electron Energy	-9301.81854392	Eh
Two Electron Energy	3996.34800017	Eh
Potential Energy	-4022.31713612	Eh
Kinetic Energy	2007.66617047	Eh
Virial Ratio	2.00347906
Dispersion correction	-0.025151905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.75442	19.37634	2.62192
y	3.12453	-3.63227	-0.50774
z	-19.19570	18.29130	-0.90440
μ [Debye]			7.16688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65096566	Eh
Final Single Point Energy	-2014.67611756
CPCM Dielectric	-0.04805184	Eh
Nuclear Repulsion	3290.81957809	Eh
Dispersion correction	-0.025151905	Eh

Report data

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