Flucycloxuron_E_CONF84_water

Title:	Flucycloxuron_E_CONF84_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343820
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_CONF84_water
Cl	-7.545655	-4.593271	-0.440185
F	6.455984	2.507651	-0.975837
F	6.433673	-0.761760	2.357060
O	-4.294151	0.940052	0.536510
O	2.315812	-1.287745	0.413016
O	4.467601	2.172312	1.129866
N	-3.949926	1.208768	-0.764871
N	2.077844	0.894076	1.053615
N	4.169091	-0.027149	0.611677
C	-3.901681	0.468686	-3.005787
C	-2.979526	1.563699	-3.438051
C	-2.461117	0.168452	-3.351628
C	-4.328628	0.320147	-1.595581
C	-5.122378	-0.885466	-1.267150
C	-6.335632	-0.800945	-0.586524
C	-4.674512	-2.134502	-1.691142
C	-7.087001	-1.936877	-0.333827
C	-5.408510	-3.280802	-1.430302
C	-6.612604	-3.169553	-0.754664
C	-3.552655	1.782269	1.401624
C	-2.074656	1.521439	1.324938
C	-1.166042	2.571318	1.279665
C	-1.575613	0.224090	1.289319
C	0.686178	1.029295	1.140902
C	0.194669	2.333086	1.195600
C	-0.216138	-0.032784	1.199015
C	2.776433	-0.194435	0.686399
C	6.392508	0.880648	0.697092
C	4.922613	1.080951	0.839962
C	7.122952	1.660564	-0.189894
C	7.109189	-0.009344	1.484012
C	8.492606	1.568720	-0.306850
C	8.481175	-0.126696	1.415330
C	9.164626	0.671473	0.510789
H	-4.636165	0.132242	-3.728263
H	-2.650964	2.278747	-2.696685
H	-3.151839	1.982152	-4.420826
H	-2.267729	-0.376410	-4.266251
H	-1.799411	-0.074794	-2.529658
H	-6.721411	0.157968	-0.268234
H	-3.738357	-2.223888	-2.226891
H	-8.032407	-1.856003	0.184955
H	-5.043650	-4.245116	-1.756343
H	-3.763864	2.835998	1.194810
H	-3.939459	1.558732	2.397958
H	-1.521659	3.594467	1.299113
H	-2.253860	-0.619746	1.328449
H	0.882825	3.169047	1.154302
H	0.118110	-1.056946	1.184242
H	2.613777	1.746899	1.183558
H	4.651738	-0.870847	0.327400
H	9.021780	2.185342	-1.020313
H	9.002003	-0.822985	2.058164
H	10.240409	0.592348	0.440030

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	1.731027
F2	C30	1.334207
F3	C31	1.335913
O4	N7	1.372695
O4	C20	1.416887
O5	C27	1.217471
O6	C29	1.217435
N7	C13	1.274026
N8	C24	1.400942
N8	H50	1.015587
N8	C27	1.344519
N9	H51	1.012713
N9	C27	1.404658
N9	C29	1.359336
C10	H35	1.083805
C10	C11	1.495418
C10	C13	1.480888
C10	C12	1.511612
C11	H36	1.081143
C11	C12	1.490950
C11	H37	1.081962
C12	H39	1.082893
C12	H38	1.082039
C13	C14	1.480341
C14	C15	1.393693
C14	C16	1.392998
C15	C17	1.385190
C15	H40	1.081503
C16	H41	1.082314
C16	C18	1.385927
C17	C19	1.386235
C17	H42	1.081419
C18	H43	1.081354
C18	C19	1.385173
C20	H44	1.094407
C20	C21	1.502795
C20	H45	1.091910
C21	C23	1.390477
C21	C22	1.389199
C22	C25	1.383964
C22	H46	1.083363
C23	C26	1.386474
C23	H47	1.083333
C24	C25	1.394433
C24	C26	1.394834
C25	H48	1.083557
C26	H49	1.077426
C28	C31	1.387429
C28	C30	1.388727
C28	C29	1.490344
C30	C32	1.377703
C31	C33	1.378707
C32	H52	1.081331
C32	C34	1.387515
C33	H53	1.081349
C33	C34	1.386497
C34	H54	1.081007

Solvation input


CPCM Dielectric	-0.04786042Eh
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	-2014.65086165	Eh
Nuclear Repulsion	3324.67099070	Eh
Electronic Energy	-5339.32185234	Eh
One Electron Energy	-9369.66536089	Eh
Two Electron Energy	4030.34350854	Eh
Potential Energy	-4022.30359257	Eh
Kinetic Energy	2007.65273092	Eh
Virial Ratio	2.00348573
Dispersion correction	-0.025766886	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.28830	17.08137	2.79306
y	12.17053	-11.72169	0.44885
z	-10.32746	9.72781	-0.59965
μ [Debye]			7.35026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65086165	Eh
Final Single Point Energy	-2014.67662853
CPCM Dielectric	-0.04786042	Eh
Nuclear Repulsion	3324.6709907	Eh
Dispersion correction	-0.025766886	Eh

Report data

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