Flucycloxuron_E_CONF349_water

Title:	Flucycloxuron_E_CONF349_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343849
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_CONF349_water
Cl	-3.416551	-1.317150	-5.315533
F	4.948503	-2.185394	1.642712
F	6.232633	2.273965	1.069480
O	-4.832734	1.221008	0.304154
O	2.217551	2.233780	-1.049630
O	3.376693	0.108266	2.296096
N	-4.843959	0.125808	1.145262
N	1.424445	1.346000	0.901772
N	3.654975	1.119334	0.274916
C	-4.688205	-2.198299	1.349966
C	-5.141613	-3.520106	0.790244
C	-3.701021	-3.306899	1.090526
C	-4.651105	-0.973988	0.529231
C	-4.355567	-1.060716	-0.921554
C	-5.346939	-1.404631	-1.832428
C	-3.069784	-0.790702	-1.381644
C	-5.064532	-1.484196	-3.188199
C	-2.774014	-0.868271	-2.733084
C	-3.777874	-1.215298	-3.624438
C	-4.197109	2.316526	0.954231
C	-2.706797	2.144649	0.962196
C	-1.931610	2.611812	-0.091379
C	-2.068288	1.430195	1.972289
C	0.061623	1.658312	0.854378
C	-0.563425	2.386941	-0.156714
C	-0.708648	1.187623	1.920773
C	2.372393	1.614391	-0.013616
C	5.533070	0.058316	1.340568
C	4.091031	0.432205	1.364878
C	5.909324	-1.267913	1.520370
C	6.558354	0.985914	1.211422
C	7.226786	-1.670148	1.545767
C	7.890744	0.633480	1.245261
C	8.213595	-0.704851	1.408799
H	-4.933545	-2.011563	2.388290
H	-5.444975	-3.568681	-0.247269
H	-5.721707	-4.147687	1.453574
H	-3.271707	-3.788198	1.959031
H	-3.018831	-3.193543	0.257352
H	-6.352980	-1.610521	-1.490218
H	-2.287070	-0.520432	-0.683284
H	-5.842738	-1.751777	-3.889637
H	-1.772181	-0.658787	-3.082352
H	-4.482634	3.196751	0.376907
H	-4.589732	2.431940	1.968624
H	-2.399351	3.174304	-0.890791
H	-2.636275	1.054085	2.813882
H	-0.011215	2.781922	-0.992732
H	-0.236179	0.623065	2.716299
H	1.727064	0.813509	1.712105
H	4.321853	1.305423	-0.464356
H	7.475621	-2.715024	1.670608
H	8.657229	1.390170	1.148894
H	9.252807	-1.001390	1.433050

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	1.732262
F2	C30	1.334135
F3	C31	1.336158
O4	C20	1.423650
O4	N7	1.380960
O5	C27	1.216940
O6	C29	1.217531
N7	C13	1.275240
N8	C24	1.398953
N8	C27	1.344832
N8	H50	1.015758
N9	C27	1.404759
N9	H51	1.012857
N9	C29	1.360260
C10	C12	1.506929
C10	C11	1.505338
C10	H35	1.083134
C10	C13	1.474422
C11	H37	1.081838
C11	C12	1.486920
C11	H36	1.082045
C12	H39	1.082780
C12	H38	1.081786
C13	C14	1.483119
C14	C16	1.392059
C14	C15	1.389528
C15	C17	1.387155
C15	H40	1.082413
C16	C18	1.385600
C16	H41	1.083233
C17	C19	1.384955
C17	H42	1.081305
C18	C19	1.386605
C18	H43	1.081453
C20	H44	1.090699
C20	C21	1.500212
C20	H45	1.093831
C21	C23	1.392274
C21	C22	1.388948
C22	C25	1.388080
C22	H46	1.083623
C23	C26	1.382069
C23	H47	1.082750
C24	C26	1.397163
C24	C25	1.394235
C25	H48	1.076974
C26	H49	1.083889
C28	C31	1.388641
C28	C30	1.390244
C28	C29	1.489920
C30	C32	1.377732
C31	C33	1.378629
C32	H52	1.081328
C32	C34	1.387210
C33	C34	1.386401
C33	H53	1.081372
C34	H54	1.080965

Solvation input


CPCM Dielectric	-0.04874754Eh
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	-2014.65059633	Eh
Nuclear Repulsion	3427.67499802	Eh
Electronic Energy	-5442.32559435	Eh
One Electron Energy	-9575.16040703	Eh
Two Electron Energy	4132.83481268	Eh
Potential Energy	-4022.30264759	Eh
Kinetic Energy	2007.65205127	Eh
Virial Ratio	2.00348594
Dispersion correction	-0.027806434	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.06840	28.69137	2.62298
y	-6.06359	4.56706	-1.49653
z	12.24276	-11.33094	0.91183
μ [Debye]			8.01817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65059633	Eh
Final Single Point Energy	-2014.67840276
CPCM Dielectric	-0.04874754	Eh
Nuclear Repulsion	3427.67499802	Eh
Dispersion correction	-0.027806434	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License