Flucycloxuron_E_CONF189_water

Title:	Flucycloxuron_E_CONF189_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343929
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_CONF189_water
Cl	-5.785935	-0.347353	-5.900691
F	6.592572	2.301245	1.439549
F	5.898435	-2.279049	1.995067
O	-4.299304	0.997441	0.253809
O	2.742480	1.516442	-0.958524
O	4.034966	-0.055349	2.651364
N	-4.296994	-0.275984	0.763084
N	2.001618	0.914134	1.119522
N	4.239407	0.708013	0.512403
C	-4.851419	-2.548091	0.401571
C	-4.610223	-2.931783	1.827447
C	-6.009534	-2.854076	1.321248
C	-4.662902	-1.160229	-0.078441
C	-4.946222	-0.912274	-1.510778
C	-6.150591	-1.341925	-2.060703
C	-4.000822	-0.311928	-2.340761
C	-6.421794	-1.162646	-3.408673
C	-4.251901	-0.142793	-3.691780
C	-5.465988	-0.564215	-4.212786
C	-3.622379	1.878290	1.139227
C	-2.139080	1.658012	1.130126
C	-1.374533	2.039290	0.033300
C	-1.492385	1.031109	2.188861
C	0.630547	1.186154	1.048069
C	-0.007091	1.816496	-0.021092
C	-0.128889	0.800573	2.153806
C	2.931669	1.081549	0.162508
C	6.199276	0.015894	1.704040
C	4.721972	0.217320	1.684981
C	7.092120	1.071729	1.596659
C	6.739313	-1.247432	1.896932
C	8.458157	0.900236	1.667002
C	8.097476	-1.472116	1.960897
C	8.950368	-0.383931	1.845943
H	-4.640602	-3.302391	-0.346981
H	-4.269424	-2.167244	2.511469
H	-4.183849	-3.911419	1.999514
H	-6.555406	-3.772439	1.149467
H	-6.616753	-2.017164	1.641589
H	-6.894768	-1.818263	-1.435302
H	-3.046064	0.008026	-1.944664
H	-7.365369	-1.492088	-3.821441
H	-3.505660	0.312494	-4.328292
H	-3.867338	2.875918	0.771368
H	-4.023653	1.783935	2.152500
H	-1.849237	2.534032	-0.806106
H	-2.057609	0.719826	3.058742
H	0.538092	2.143876	-0.890149
H	0.351852	0.311869	2.993118
H	2.324686	0.505595	1.991298
H	4.903939	0.855232	-0.238059
H	9.120781	1.750721	1.585809
H	8.479471	-2.474400	2.097393
H	10.018765	-0.540080	1.898286

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	1.731594
F2	C30	1.336391
F3	C31	1.334519
O4	C20	1.420594
O4	N7	1.371487
O5	C27	1.217225
O6	C29	1.216644
N7	C13	1.274340
N8	C24	1.399620
N8	C27	1.344953
N8	H50	1.015515
N9	H51	1.013148
N9	C29	1.359628
N9	C27	1.404327
C10	C11	1.496168
C10	C12	1.510186
C10	C13	1.480578
C10	H35	1.083394
C11	H36	1.080995
C11	H37	1.082168
C11	C12	1.490083
C12	H39	1.082476
C12	H38	1.082070
C13	C14	1.480993
C14	C16	1.393940
C14	C15	1.391949
C15	C17	1.386620
C15	H40	1.082508
C16	H41	1.082047
C16	C18	1.384521
C17	H42	1.081316
C17	C19	1.385021
C18	C19	1.386741
C18	H43	1.081346
C20	C21	1.499594
C20	H45	1.093913
C20	H44	1.091140
C21	C23	1.390015
C21	C22	1.390299
C22	H46	1.083843
C22	C25	1.386540
C23	C26	1.383292
C23	H47	1.083083
C24	C25	1.395356
C24	C26	1.395733
C25	H48	1.076876
C26	H49	1.083692
C28	C31	1.387386
C28	C29	1.491094
C28	C30	1.386899
C30	C32	1.378555
C31	C33	1.378108
C32	H52	1.081197
C32	C34	1.386858
C33	H53	1.081261
C33	C34	1.387366
C34	H54	1.081015

Solvation input


CPCM Dielectric	-0.04773249Eh
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	-2014.65142397	Eh
Nuclear Repulsion	3305.22303436	Eh
Electronic Energy	-5319.87445832	Eh
One Electron Energy	-9330.57513089	Eh
Two Electron Energy	4010.70067257	Eh
Potential Energy	-4022.30925552	Eh
Kinetic Energy	2007.65783155	Eh
Virial Ratio	2.00348346
Dispersion correction	-0.025417201	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.46392	27.80108	2.33716
y	-6.67923	5.71225	-0.96698
z	13.93410	-12.92767	1.00643
μ [Debye]			6.91923

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65142397	Eh
Final Single Point Energy	-2014.67684117
CPCM Dielectric	-0.04773249	Eh
Nuclear Repulsion	3305.22303436	Eh
Dispersion correction	-0.025417201	Eh

Report data

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