Flucycloxuron_E_CONF278_water

Title:	Flucycloxuron_E_CONF278_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343897
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_CONF278_water
Cl	-6.271414	-5.389392	-0.833327
F	6.211035	0.256314	-1.424617
F	6.669648	1.273245	3.112167
O	-4.247480	0.421751	0.793052
O	2.485471	2.782704	-0.591884
O	4.378723	0.004199	1.825436
N	-4.264006	1.078904	-0.411513
N	2.068332	1.205745	1.008137
N	4.234509	1.680394	0.288121
C	-4.734857	0.991484	-2.702280
C	-4.365116	0.216419	-3.940151
C	-5.781919	0.610369	-3.714628
C	-4.676046	0.352193	-1.373959
C	-5.070531	-1.069202	-1.220884
C	-4.106012	-2.071074	-1.246799
C	-6.407131	-1.414546	-1.053794
C	-4.468686	-3.403480	-1.126035
C	-6.783730	-2.743447	-0.930627
C	-5.808013	-3.725979	-0.972481
C	-3.591131	1.221423	1.771693
C	-2.103701	1.260324	1.576827
C	-1.512665	2.178380	0.716479
C	-1.273204	0.349585	2.223307
C	0.676345	1.276345	1.140988
C	-0.144480	2.196437	0.488748
C	0.094066	0.356525	2.015784
C	2.856824	1.935026	0.198314
C	6.386024	0.779452	0.846909
C	4.906434	0.764687	1.035687
C	6.993538	0.514962	-0.372565
C	7.226341	1.010822	1.928296
C	8.362711	0.488526	-0.531849
C	8.599820	1.002955	1.817542
C	9.158613	0.738986	0.575525
H	-4.441975	2.034314	-2.688335
H	-4.104406	-0.828575	-3.828650
H	-3.790236	0.743543	-4.689824
H	-6.197230	1.415748	-4.305809
H	-6.491114	-0.165884	-3.458074
H	-3.061312	-1.815995	-1.370256
H	-7.167791	-0.644831	-1.024332
H	-3.713108	-4.176806	-1.152370
H	-7.825911	-3.003700	-0.806262
H	-4.013171	2.229965	1.773039
H	-3.839562	0.752528	2.724602
H	-2.127463	2.908988	0.206563
H	-1.696565	-0.374180	2.909335
H	0.258567	2.930963	-0.187540
H	0.718064	-0.357122	2.541120
H	2.535943	0.524982	1.598398
H	4.781900	2.288517	-0.308720
H	8.795016	0.272986	-1.499303
H	9.218296	1.200542	2.682208
H	10.234338	0.726394	0.469623

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	1.732353
F2	C30	1.336422
F3	C31	1.334288
O4	N7	1.372261
O4	C20	1.424081
O5	C27	1.216912
O6	C29	1.216768
N7	C13	1.274436
N8	C24	1.400093
N8	C27	1.345133
N8	H50	1.015139
N9	C27	1.403894
N9	H51	1.012754
N9	C29	1.359727
C10	C11	1.506572
C10	C13	1.475327
C10	C12	1.505469
C10	H35	1.083268
C11	H37	1.081830
C11	C12	1.487746
C11	H36	1.082781
C12	H38	1.081949
C12	H39	1.082287
C13	C14	1.483042
C14	C15	1.390941
C14	C16	1.390569
C15	C17	1.386154
C15	H40	1.082453
C16	C18	1.386714
C16	H41	1.082558
C17	C19	1.386139
C17	H42	1.081492
C18	H43	1.081360
C18	C19	1.385332
C20	C21	1.500645
C20	H45	1.090695
C20	H44	1.093287
C21	C22	1.390090
C21	C23	1.391800
C22	C25	1.387126
C22	H46	1.082487
C23	H47	1.083377
C23	C26	1.382947
C24	C25	1.394898
C24	C26	1.396562
C25	H48	1.076727
C26	H49	1.083810
C28	C29	1.491657
C28	C30	1.387856
C28	C31	1.388907
C30	C32	1.378661
C31	C33	1.377960
C32	H52	1.081347
C32	C34	1.386531
C33	H53	1.081296
C33	C34	1.387276
C34	H54	1.080999

Solvation input


CPCM Dielectric	-0.04908096Eh
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	-2014.65173649	Eh
Nuclear Repulsion	3296.65228829	Eh
Electronic Energy	-5311.30402478	Eh
One Electron Energy	-9313.49964803	Eh
Two Electron Energy	4002.19562324	Eh
Potential Energy	-4022.29980939	Eh
Kinetic Energy	2007.64807289	Eh
Virial Ratio	2.00348849
Dispersion correction	-0.025291875	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.16260	26.63353	2.47093
y	12.21941	-11.96398	0.25543
z	-10.26504	9.77146	-0.49358
μ [Debye]			6.43752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65173649	Eh
Final Single Point Energy	-2014.67702837
CPCM Dielectric	-0.04908096	Eh
Nuclear Repulsion	3296.65228829	Eh
Dispersion correction	-0.025291875	Eh

Report data

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