Flucycloxuron_E_CONF355_water

Title:	Flucycloxuron_E_CONF355_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343843
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_CONF355_water
Cl	-3.168351	-1.678515	-5.088419
F	5.770009	1.008893	3.337900
F	5.255207	-1.037216	-0.822858
O	-4.866377	1.316254	0.218203
O	2.245888	2.377829	-1.068278
O	3.286775	-0.019670	2.138219
N	-4.905947	0.297390	1.151213
N	1.384900	1.356650	0.786648
N	3.645622	1.218126	0.258477
C	-4.754351	-2.000652	1.559792
C	-5.206976	-3.358607	1.092841
C	-3.775452	-3.138953	1.428898
C	-4.679517	-0.849890	0.641797
C	-4.316386	-1.058161	-0.781404
C	-5.269498	-1.454369	-1.711774
C	-3.003861	-0.849761	-1.195027
C	-4.922763	-1.646594	-3.041139
C	-2.644208	-1.038986	-2.519793
C	-3.610357	-1.437236	-3.430909
C	-4.212358	2.450774	0.776114
C	-2.725920	2.251182	0.795362
C	-2.095997	1.625121	1.867150
C	-1.951017	2.588116	-0.307244
C	0.028794	1.694337	0.720032
C	-0.741941	1.349649	1.832611
C	-0.589564	2.324557	-0.359171
C	2.366306	1.697453	-0.066600
C	5.473372	0.017996	1.245795
C	4.030085	0.390391	1.266339
C	6.296373	0.324570	2.320323
C	6.041496	-0.698795	0.203002
C	7.627478	-0.029840	2.359211
C	7.364062	-1.086945	0.200426
C	8.151378	-0.739573	1.288095
H	-5.034856	-1.726758	2.569450
H	-5.473154	-3.486867	0.051840
H	-5.820847	-3.922833	1.782149
H	-3.386154	-3.552066	2.349712
H	-3.061187	-3.104765	0.615829
H	-6.295339	-1.614472	-1.405702
H	-2.249996	-0.541296	-0.480982
H	-5.671442	-1.954188	-3.758189
H	-1.622059	-0.876148	-2.833196
H	-4.483977	3.285776	0.129288
H	-4.600144	2.654785	1.778353
H	-2.665224	1.348077	2.745613
H	-2.415108	3.070732	-1.159229
H	-0.274711	0.862860	2.680559
H	-0.037882	2.607486	-1.240089
H	1.664817	0.804945	1.592072
H	4.358166	1.525156	-0.392949
H	8.240705	0.242864	3.207061
H	7.767434	-1.650127	-0.629885
H	9.192537	-1.029919	1.303191

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	1.732318
F2	C30	1.334474
F3	C31	1.336102
O4	C20	1.423426
O4	N7	1.382084
O5	C27	1.216869
O6	C29	1.216895
N7	C13	1.275550
N8	H50	1.015598
N8	C24	1.399105
N8	C27	1.344372
N9	C27	1.404307
N9	H51	1.013085
N9	C29	1.359685
C10	C12	1.507019
C10	C11	1.505641
C10	H35	1.083102
C10	C13	1.473963
C11	H37	1.081820
C11	C12	1.486756
C11	H36	1.082120
C12	H39	1.082786
C12	H38	1.081718
C13	C14	1.483490
C14	C16	1.391846
C14	C15	1.389601
C15	C17	1.387223
C15	H40	1.082434
C16	C18	1.385699
C16	H41	1.083201
C17	C19	1.384977
C17	H42	1.081339
C18	C19	1.386427
C18	H43	1.081446
C20	C21	1.499902
C20	H45	1.093838
C20	H44	1.090591
C21	C22	1.391936
C21	C23	1.389151
C22	C25	1.382225
C22	H46	1.082807
C23	C26	1.387701
C23	H47	1.083595
C24	C25	1.396665
C24	C26	1.394354
C25	H48	1.083643
C26	H49	1.077227
C28	C29	1.490697
C28	C31	1.387073
C28	C30	1.387778
C30	C32	1.378027
C31	C33	1.378350
C32	C34	1.387617
C32	H52	1.081325
C33	H53	1.081341
C33	C34	1.386924
C34	H54	1.080991

Solvation input


CPCM Dielectric	-0.04891972Eh
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	-2014.65038404	Eh
Nuclear Repulsion	3442.69290507	Eh
Electronic Energy	-5457.34328911	Eh
One Electron Energy	-9605.12966117	Eh
Two Electron Energy	4147.78637205	Eh
Potential Energy	-4022.31252631	Eh
Kinetic Energy	2007.66214226	Eh
Virial Ratio	2.00348079
Dispersion correction	-0.028221166	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.53194	29.12833	2.59638
y	-4.26269	2.90740	-1.35530
z	12.81987	-11.81184	1.00803
μ [Debye]			7.87308

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65038404	Eh
Final Single Point Energy	-2014.67860521
CPCM Dielectric	-0.04891972	Eh
Nuclear Repulsion	3442.69290507	Eh
Dispersion correction	-0.028221166	Eh

Report data

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