Flucycloxuron_E_CONF356_water

Title:	Flucycloxuron_E_CONF356_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343842
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_CONF356_water
Cl	-2.112837	-1.504899	-5.051855
F	5.173433	-0.765957	-1.192238
F	5.658524	1.150997	3.037088
O	-4.927185	1.437365	-0.207109
O	1.228253	-0.130589	2.939257
O	3.606367	1.436459	-0.061627
N	-5.132372	0.412255	0.700394
N	1.168901	1.267298	1.132822
N	3.133556	0.202931	1.794455
C	-5.017856	-1.885075	1.131494
C	-5.333889	-3.246827	0.571350
C	-4.011493	-3.005094	1.205765
C	-4.778956	-0.727803	0.250107
C	-4.128538	-0.927049	-1.068839
C	-4.875689	-1.267570	-2.190380
C	-2.751589	-0.766896	-1.188911
C	-4.260461	-1.448621	-3.420360
C	-2.124751	-0.943755	-2.412328
C	-2.888570	-1.282432	-3.518640
C	-4.343269	2.554949	0.455587
C	-2.885271	2.311559	0.709431
C	-1.939750	2.580308	-0.276234
C	-2.450154	1.701403	1.878875
C	-0.191149	1.592718	1.062832
C	-0.613195	2.232780	-0.104762
C	-1.122791	1.342862	2.069108
C	1.765038	0.433503	2.004042
C	5.368315	0.208285	0.920140
C	3.959087	0.686640	0.829462
C	5.943881	-0.476779	-0.141434
C	6.184049	0.478187	2.009367
C	7.258882	-0.887794	-0.134215
C	7.508707	0.099530	2.058284
C	8.036081	-0.587539	0.975391
H	-5.510605	-1.624667	2.060282
H	-5.368501	-3.367179	-0.503640
H	-6.069537	-3.829413	1.109609
H	-3.820146	-3.418469	2.187007
H	-3.141067	-2.952848	0.564349
H	-5.947919	-1.393939	-2.112257
H	-2.155986	-0.506017	-0.322799
H	-4.849368	-1.714316	-4.287556
H	-1.054237	-0.815777	-2.496544
H	-4.487381	3.397015	-0.222337
H	-4.880727	2.767951	1.384282
H	-2.242150	3.061841	-1.198515
H	-3.158503	1.492030	2.670891
H	0.103232	2.449147	-0.888330
H	-0.837899	0.877551	2.997872
H	1.748408	1.619945	0.377381
H	3.526990	-0.446312	2.464289
H	7.666278	-1.430187	-0.976346
H	8.114015	0.340322	2.921338
H	9.071911	-0.896016	0.996113

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	1.732628
F2	C30	1.334692
F3	C31	1.336061
O4	C20	1.424471
O4	N7	1.384382
O5	C27	1.216949
O6	C29	1.216832
N7	C13	1.275693
N8	C27	1.345220
N8	C24	1.400190
N8	H50	1.015322
N9	C27	1.403543
N9	H51	1.012415
N9	C29	1.358929
C10	C12	1.507556
C10	C11	1.505990
C10	H35	1.083172
C10	C13	1.474176
C11	H37	1.081807
C11	C12	1.486489
C11	H36	1.082260
C12	H39	1.082490
C12	H38	1.081817
C13	C14	1.484035
C14	C16	1.391422
C14	C15	1.389980
C15	H40	1.082474
C15	C17	1.387132
C16	C18	1.385985
C16	H41	1.083029
C17	H42	1.081404
C17	C19	1.385411
C18	C19	1.386379
C18	H43	1.081421
C20	H45	1.093940
C20	C21	1.499811
C20	H44	1.090607
C21	C23	1.388962
C21	C22	1.392039
C22	C25	1.382001
C22	H46	1.083477
C23	H47	1.082998
C23	C26	1.388032
C24	C26	1.393907
C24	C25	1.396810
C25	H48	1.083541
C26	H49	1.077163
C28	C30	1.388355
C28	C29	1.490963
C28	C31	1.387330
C30	C32	1.377757
C31	C33	1.378584
C32	C34	1.387594
C32	H52	1.081363
C33	C34	1.386667
C33	H53	1.081314
C34	H54	1.080986

Solvation input


CPCM Dielectric	-0.04893842Eh
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	-2014.65001941	Eh
Nuclear Repulsion	3477.44975651	Eh
Electronic Energy	-5492.09977592	Eh
One Electron Energy	-9674.66333425	Eh
Two Electron Energy	4182.56355833	Eh
Potential Energy	-4022.30190687	Eh
Kinetic Energy	2007.65188746	Eh
Virial Ratio	2.00348573
Dispersion correction	-0.028881622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.12039	31.72355	2.60316
y	-4.37711	3.25501	-1.12210
z	11.42705	-11.03799	0.38906
μ [Debye]			7.27280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65001941	Eh
Final Single Point Energy	-2014.67890103
CPCM Dielectric	-0.04893842	Eh
Nuclear Repulsion	3477.44975651	Eh
Dispersion correction	-0.028881622	Eh

Report data

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