Flucycloxuron_E_CONF152_water

Title:	Flucycloxuron_E_CONF152_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343935
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_CONF152_water
Cl	-6.694515	-2.256428	-5.359032
F	6.775236	2.435394	1.577500
F	5.531687	-2.025049	1.014481
O	-4.154456	1.226492	-0.490230
O	2.357478	2.115655	3.205320
O	4.187395	0.371155	-0.070754
N	-4.013592	0.214884	0.425274
N	1.990478	1.516063	1.029845
N	4.057244	1.199584	2.048986
C	-4.096158	-2.102924	0.861430
C	-2.679936	-2.614982	0.989435
C	-3.356020	-1.974368	2.154333
C	-4.341079	-0.934768	-0.015697
C	-4.910459	-1.218750	-1.352547
C	-6.034288	-0.542705	-1.825221
C	-4.351712	-2.224934	-2.137702
C	-6.589037	-0.861747	-3.053520
C	-4.887061	-2.543010	-3.376096
C	-6.005726	-1.857603	-3.821314
C	-3.553403	2.408102	0.014998
C	-2.088441	2.227533	0.289788
C	-1.536326	2.609308	1.502683
C	-1.249823	1.639294	-0.654695
C	0.631712	1.803093	0.853321
C	-0.191312	2.415819	1.794055
C	0.085857	1.428110	-0.378319
C	2.729969	1.650906	2.144011
C	6.110300	0.216994	1.285563
C	4.697610	0.605628	1.009081
C	7.112522	1.143887	1.526064
C	6.487511	-1.116908	1.223874
C	8.433242	0.783259	1.691297
C	7.791446	-1.528625	1.392127
C	8.760702	-0.562359	1.621512
H	-4.865656	-2.864680	0.809988
H	-1.905319	-2.052057	0.483548
H	-2.532300	-3.686859	0.993491
H	-3.682094	-2.610920	2.966141
H	-3.025623	-0.991241	2.459581
H	-6.506558	0.223892	-1.226389
H	-3.482666	-2.767486	-1.788779
H	-7.468559	-0.338650	-3.403010
H	-4.437138	-3.319940	-3.978871
H	-3.722408	3.152508	-0.765454
H	-4.069225	2.751275	0.917158
H	-2.167312	3.064763	2.256566
H	-1.640469	1.326832	-1.615532
H	0.183318	2.732801	2.752834
H	0.718612	0.958863	-1.122665
H	2.452931	1.082139	0.236375
H	4.574399	1.305947	2.913500
H	9.187409	1.538061	1.866488
H	8.043907	-2.578953	1.345141
H	9.790518	-0.864929	1.749768

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	1.731493
F2	C30	1.335814
F3	C31	1.334978
O4	C20	1.418704
O4	N7	1.371620
O5	C27	1.217012
O6	C29	1.217103
N7	C13	1.274128
N8	C24	1.399926
N8	C27	1.344022
N8	H50	1.015750
N9	C27	1.405126
N9	H51	1.012989
N9	C29	1.358033
C10	C12	1.495302
C10	H35	1.083995
C10	C11	1.511381
C10	C13	1.481191
C11	H36	1.082976
C11	C12	1.491463
C11	H37	1.082004
C12	H38	1.081922
C12	H39	1.081146
C13	C14	1.480543
C14	C15	1.394076
C14	C16	1.393224
C15	C17	1.385010
C15	H40	1.081346
C16	H41	1.082290
C16	C18	1.386142
C17	H42	1.081357
C17	C19	1.386178
C18	H43	1.081383
C18	C19	1.385429
C20	H45	1.094410
C20	C21	1.501409
C20	H44	1.091700
C21	C23	1.393325
C21	C22	1.386253
C22	C25	1.389748
C22	H46	1.083477
C23	H47	1.083256
C23	C26	1.380226
C24	C25	1.392042
C24	C26	1.398394
C25	H48	1.077071
C26	H49	1.083800
C28	C30	1.386153
C28	C29	1.491030
C28	C31	1.387584
C30	C32	1.379005
C31	C33	1.377703
C32	C34	1.386646
C32	H52	1.081289
C33	H53	1.081265
C33	C34	1.387712
C34	H54	1.080981

Solvation input


CPCM Dielectric	-0.04774547Eh
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	-2014.65023948	Eh
Nuclear Repulsion	3325.58083459	Eh
Electronic Energy	-5340.23107407	Eh
One Electron Energy	-9371.26277516	Eh
Two Electron Energy	4031.03170109	Eh
Potential Energy	-4022.30922870	Eh
Kinetic Energy	2007.65898922	Eh
Virial Ratio	2.00348229
Dispersion correction	-0.025696391	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.41733	18.95237	2.53504
y	-1.31326	0.24626	-1.06700
z	12.10283	-11.59435	0.50848
μ [Debye]			7.10953

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65023948	Eh
Final Single Point Energy	-2014.67593587
CPCM Dielectric	-0.04774547	Eh
Nuclear Repulsion	3325.58083459	Eh
Dispersion correction	-0.025696391	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License