Flucycloxuron_E_CONF333_water

Title:	Flucycloxuron_E_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343860
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_CONF333_water
Cl	-2.708288	0.313749	-5.552373
F	5.893629	1.711434	0.442110
F	4.836734	-2.322242	2.527852
O	-5.079787	1.153393	0.361829
O	1.598187	0.556898	-1.112575
O	3.336317	0.250772	2.629219
N	-5.002933	-0.144911	0.843021
N	1.176275	0.878657	1.109299
N	3.273376	0.214131	0.350339
C	-4.368442	-2.382738	0.424949
C	-3.195409	-2.697976	1.325114
C	-4.589748	-2.804506	1.842408
C	-4.553410	-0.980321	-0.009013
C	-4.130042	-0.656090	-1.390063
C	-4.981116	-0.035651	-2.300497
C	-2.838558	-0.989032	-1.790794
C	-4.552115	0.252943	-3.585843
C	-2.390459	-0.688422	-3.067170
C	-3.255032	-0.067658	-3.954265
C	-4.410807	2.020796	1.266017
C	-2.927889	1.785545	1.236494
C	-2.253696	1.262934	2.332778
C	-2.204698	2.015699	0.070764
C	-0.189852	1.190210	1.086340
C	-0.901985	0.970062	2.263741
C	-0.851129	1.734044	-0.014876
C	1.947748	0.565558	0.053082
C	5.324291	-0.299434	1.476857
C	3.886475	0.087401	1.556646
C	6.289986	0.534302	0.934888
C	5.756498	-1.504788	2.009756
C	7.627825	0.201842	0.910020
C	7.079725	-1.888831	1.996842
C	8.010109	-1.020148	1.443564
H	-4.576965	-3.115162	-0.346120
H	-2.593114	-1.862664	1.661662
H	-2.640833	-3.604681	1.122562
H	-5.002298	-3.793134	1.994698
H	-4.931620	-2.061023	2.548889
H	-5.996312	0.212716	-2.021945
H	-2.161388	-1.472833	-1.098807
H	-5.223706	0.728761	-4.287240
H	-1.379850	-0.937923	-3.360085
H	-4.660424	3.027024	0.925577
H	-4.802213	1.898510	2.281040
H	-2.789073	1.071494	3.254760
H	-2.702818	2.425479	-0.800190
H	-0.396927	0.555962	3.128453
H	-0.329980	1.951349	-0.933289
H	1.590631	0.748484	2.026800
H	3.821345	-0.002649	-0.473552
H	8.353451	0.882806	0.486848
H	7.376816	-2.843235	2.409256
H	9.053822	-1.301245	1.429186

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	1.731574
F2	C30	1.336252
F3	C31	1.335148
O4	C20	1.420380
O4	N7	1.386739
O5	C27	1.216973
O6	C29	1.216461
N7	C13	1.275125
N8	C24	1.401391
N8	H50	1.015108
N8	C27	1.344915
N9	H51	1.012946
N9	C29	1.359091
N9	C27	1.403265
C10	C13	1.479632
C10	H35	1.083732
C10	C11	1.511846
C10	C12	1.495344
C11	H36	1.083407
C11	H37	1.081987
C11	C12	1.491014
C12	H39	1.081092
C12	H38	1.082024
C13	C14	1.480427
C14	C16	1.392611
C14	C15	1.392179
C15	C17	1.385440
C15	H40	1.081619
C16	C18	1.385747
C16	H41	1.082344
C17	C19	1.385981
C17	H42	1.081386
C18	C19	1.385558
C18	H43	1.081379
C20	C21	1.501752
C20	H44	1.091193
C20	H45	1.094726
C21	C23	1.391008
C21	C22	1.389063
C22	H46	1.083203
C22	C25	1.384797
C23	C26	1.385212
C23	H47	1.083792
C24	C25	1.393511
C24	C26	1.394890
C25	H48	1.083646
C26	H49	1.078100
C28	C31	1.386962
C28	C29	1.491081
C28	C30	1.386150
C30	C32	1.378754
C31	C33	1.377892
C32	C34	1.387108
C32	H52	1.081351
C33	C34	1.387927
C33	H53	1.081312
C34	H54	1.080999

Solvation input


CPCM Dielectric	-0.04791398Eh
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	-2014.64788897	Eh
Nuclear Repulsion	3494.06764099	Eh
Electronic Energy	-5508.71552996	Eh
One Electron Energy	-9708.30804948	Eh
Two Electron Energy	4199.59251952	Eh
Potential Energy	-4022.31186192	Eh
Kinetic Energy	2007.66397295	Eh
Virial Ratio	2.00347863
Dispersion correction	-0.029600843	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.98624	27.82754	2.84130
y	-6.71573	5.51572	-1.20001
z	13.90048	-13.11904	0.78144
μ [Debye]			8.08742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64788897	Eh
Final Single Point Energy	-2014.67748981
CPCM Dielectric	-0.04791398	Eh
Nuclear Repulsion	3494.06764099	Eh
Dispersion correction	-0.029600843	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License