Flucycloxuron_E_CONF358_water

Title:	Flucycloxuron_E_CONF358_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343840
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_CONF358_water
Cl	-2.130055	-1.364604	-4.741082
F	4.870655	-1.295847	2.934762
F	5.818127	1.504375	-0.678967
O	-5.038222	1.323511	0.167886
O	1.370396	0.418246	-1.291333
O	3.473977	1.166567	2.191793
N	-5.096847	0.301405	1.105306
N	1.174739	1.387221	0.764479
N	3.162576	0.390002	0.069901
C	-4.769222	-1.971740	1.552240
C	-5.119286	-3.331930	1.004407
C	-3.750504	-3.081035	1.526927
C	-4.659969	-0.809306	0.653369
C	-4.050073	-0.968975	-0.690134
C	-4.830848	-1.208174	-1.814994
C	-2.670673	-0.857983	-0.827555
C	-4.244726	-1.336010	-3.065367
C	-2.072630	-0.977531	-2.072241
C	-2.868750	-1.216039	-3.180762
C	-4.418827	2.469665	0.739690
C	-2.929350	2.291516	0.776260
C	-2.289115	1.805390	1.910544
C	-2.171991	2.501107	-0.372034
C	-0.195540	1.697838	0.726138
C	-0.936408	1.507306	1.888619
C	-0.815593	2.222614	-0.404358
C	1.832686	0.733272	-0.209685
C	5.299626	0.117777	1.127276
C	3.896686	0.618851	1.191640
C	5.750806	-0.811028	2.055177
C	6.226658	0.597062	0.213489
C	7.052448	-1.261944	2.080169
C	7.543419	0.188183	0.208462
C	7.944661	-0.748090	1.149606
H	-5.184953	-1.728506	2.522452
H	-5.242207	-3.432980	-0.066525
H	-5.802877	-3.929643	1.592245
H	-3.474260	-3.500500	2.485071
H	-2.937958	-3.020544	0.814766
H	-5.905836	-1.295020	-1.722848
H	-2.050039	-0.670587	0.039927
H	-4.858474	-1.520471	-3.936363
H	-1.000451	-0.876602	-2.169586
H	-4.698244	3.301587	0.091896
H	-4.821942	2.663368	1.738114
H	-2.851614	1.641877	2.821548
H	-2.647483	2.890998	-1.264157
H	-0.454368	1.113387	2.775124
H	-0.252067	2.422819	-1.304041
H	1.640858	1.478015	1.660381
H	3.606288	-0.121356	-0.683584
H	7.361978	-1.997145	2.810188
H	8.239723	0.594626	-0.512322
H	8.972139	-1.084020	1.159076

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	1.732726
F2	C30	1.335434
F3	C31	1.336635
O4	C20	1.422772
O4	N7	1.388126
O5	C27	1.217750
O6	C29	1.216134
N7	C13	1.276240
N8	H50	1.013978
N8	C27	1.345191
N8	C24	1.405567
N9	H51	1.012969
N9	C27	1.401645
N9	C29	1.359995
C10	C12	1.506308
C10	C11	1.507575
C10	H35	1.083193
C10	C13	1.473485
C11	H37	1.081717
C11	C12	1.486452
C11	H36	1.082689
C12	H39	1.082157
C12	H38	1.081805
C13	C14	1.484071
C14	C15	1.390013
C14	C16	1.390665
C15	C17	1.386836
C15	H40	1.082420
C16	C18	1.386070
C16	H41	1.082972
C17	C19	1.386008
C17	H42	1.081363
C18	H43	1.081310
C18	C19	1.385465
C20	C21	1.500539
C20	H45	1.094017
C20	H44	1.090782
C21	C22	1.390259
C21	C23	1.391438
C22	H46	1.083084
C22	C25	1.385334
C23	H47	1.083509
C23	C26	1.385070
C24	C26	1.392076
C24	C25	1.391600
C25	H48	1.083248
C26	H49	1.080312
C28	C30	1.388252
C28	C29	1.491127
C28	C31	1.387123
C30	C32	1.377760
C31	C33	1.378792
C32	H52	1.081322
C32	C34	1.387818
C33	H53	1.081464
C33	C34	1.386850
C34	H54	1.081041

Solvation input


CPCM Dielectric	-0.04940112Eh
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	-2014.64956297	Eh
Nuclear Repulsion	3521.50010986	Eh
Electronic Energy	-5536.14967283	Eh
One Electron Energy	-9763.28413485	Eh
Two Electron Energy	4227.13446202	Eh
Potential Energy	-4022.30528969	Eh
Kinetic Energy	2007.65572672	Eh
Virial Ratio	2.00348358
Dispersion correction	-0.030408516	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.16751	30.74431	2.57680
y	-5.00953	3.73006	-1.27947
z	12.53869	-11.49973	1.03896
μ [Debye]			7.77490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64956297	Eh
Final Single Point Energy	-2014.67997148
CPCM Dielectric	-0.04940112	Eh
Nuclear Repulsion	3521.50010986	Eh
Dispersion correction	-0.030408516	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License