Flucycloxuron_E_CONF324_water

Title:	Flucycloxuron_E_CONF324_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343868
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_CONF324_water
Cl	-5.316055	-0.475523	-5.722450
F	5.872932	-0.521044	-0.693406
F	6.270880	0.449279	3.865161
O	-4.405093	1.028033	0.343430
O	2.705243	2.533004	-0.388500
O	3.839832	-0.220598	2.487534
N	-4.377265	-0.193768	0.971996
N	1.861189	1.196568	1.262450
N	4.140665	1.262290	0.784848
C	-4.611681	-2.513788	0.780277
C	-5.483208	-3.616679	0.240924
C	-4.010259	-3.683547	0.045278
C	-4.595733	-1.167389	0.178106
C	-4.787769	-1.000655	-1.283065
C	-6.058153	-1.028697	-1.846937
C	-3.682270	-0.797580	-2.104102
C	-6.228540	-0.868146	-3.214447
C	-3.837872	-0.636968	-3.471278
C	-5.113715	-0.674596	-4.013480
C	-3.786949	2.008906	1.167038
C	-2.296196	1.847297	1.201683
C	-1.513944	2.284329	0.139151
C	-1.660274	1.199496	2.255409
C	0.488035	1.459630	1.183203
C	-0.139570	2.101078	0.115400
C	-0.290015	1.009283	2.250877
C	2.842857	1.716754	0.504200
C	6.013537	-0.010852	1.586200
C	4.562621	0.319443	1.670559
C	6.618652	-0.443703	0.412570
C	6.814778	0.029891	2.721803
C	7.944517	-0.815547	0.349151
C	8.148138	-0.317043	2.704223
C	8.703599	-0.743599	1.506929
H	-4.470655	-2.502534	1.854243
H	-6.103063	-3.414461	-0.622586
H	-5.939144	-4.269786	0.973201
H	-3.436711	-4.386504	0.634516
H	-3.622375	-3.511522	-0.950923
H	-6.928972	-1.173874	-1.220736
H	-2.687601	-0.767765	-1.677702
H	-7.220694	-0.892289	-3.643862
H	-2.973445	-0.482795	-4.102439
H	-4.062198	2.962607	0.714716
H	-4.208319	1.978876	2.175667
H	-1.981876	2.785595	-0.700053
H	-2.238698	0.841478	3.098062
H	0.416767	2.452312	-0.737592
H	0.182923	0.504448	3.085188
H	2.150822	0.571777	2.008236
H	4.838515	1.699057	0.195612
H	8.370616	-1.157376	-0.584049
H	8.738728	-0.255256	3.607821
H	9.746575	-1.026053	1.476780

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	1.732383
F2	C30	1.336137
F3	C31	1.333784
O4	C20	1.422162
O4	N7	1.374288
O5	C27	1.217421
O6	C29	1.217176
N7	C13	1.275119
N8	C24	1.400369
N8	H50	1.015110
N8	C27	1.345068
N9	C27	1.403427
N9	H51	1.012403
N9	C29	1.360695
C10	C12	1.506741
C10	C13	1.475010
C10	C11	1.505599
C10	H35	1.083244
C11	C12	1.487389
C11	H37	1.081969
C11	H36	1.082017
C12	H38	1.081807
C12	H39	1.082803
C13	C14	1.483138
C14	C15	1.390185
C14	C16	1.391930
C15	C17	1.387405
C15	H40	1.082372
C16	H41	1.082623
C16	C18	1.385344
C17	C19	1.385190
C17	H42	1.081365
C18	C19	1.386786
C18	H43	1.081373
C20	C21	1.499887
C20	H45	1.093520
C20	H44	1.090827
C21	C23	1.390820
C21	C22	1.389924
C22	H46	1.083740
C22	C25	1.386740
C23	C26	1.383406
C23	H47	1.082966
C24	C26	1.395744
C24	C25	1.394829
C25	H48	1.077252
C26	H49	1.083791
C28	C31	1.390410
C28	C29	1.490426
C28	C30	1.389580
C30	C32	1.378480
C31	C33	1.377868
C32	H52	1.081328
C32	C34	1.386302
C33	H53	1.081251
C33	C34	1.387083
C34	H54	1.080966

Solvation input


CPCM Dielectric	-0.04957108Eh
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	-2014.65219199	Eh
Nuclear Repulsion	3332.59118971	Eh
Electronic Energy	-5347.24338170	Eh
One Electron Energy	-9385.28907184	Eh
Two Electron Energy	4038.04569014	Eh
Potential Energy	-4022.29640575	Eh
Kinetic Energy	2007.64421375	Eh
Virial Ratio	2.00349065
Dispersion correction	-0.025823865	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.37529	26.80672	2.43143
y	-8.80714	7.38203	-1.42511
z	9.85958	-9.12948	0.73010
μ [Debye]			7.40000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65219199	Eh
Final Single Point Energy	-2014.67801586
CPCM Dielectric	-0.04957108	Eh
Nuclear Repulsion	3332.59118971	Eh
Dispersion correction	-0.025823865	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License