Flucycloxuron_E_CONF284_water

Title:	Flucycloxuron_E_CONF284_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343894
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_CONF284_water
Cl	-7.736104	-3.415242	2.071220
F	6.740616	1.401348	-2.033219
F	6.550425	0.170393	2.470766
O	-4.116380	1.255875	-0.072606
O	2.444284	-1.088952	1.054013
O	4.705411	2.168662	-0.121081
N	-3.832576	0.895778	-1.369960
N	2.276816	1.104291	0.430047
N	4.334586	0.024681	0.554146
C	-4.137272	-0.677956	-3.078076
C	-3.993363	-2.148130	-3.372974
C	-5.201748	-1.418729	-3.843040
C	-4.376924	-0.208095	-1.701542
C	-5.210779	-1.011634	-0.774771
C	-6.586455	-0.817493	-0.721082
C	-4.621744	-1.952696	0.063250
C	-7.370877	-1.556427	0.151376
C	-5.394424	-2.698898	0.939727
C	-6.764148	-2.490403	0.975618
C	-3.296722	2.342911	0.312402
C	-1.837966	1.985395	0.364098
C	-0.876613	2.874881	-0.099800
C	-1.405793	0.768826	0.879872
C	0.894459	1.328142	0.448645
C	0.468721	2.558075	-0.053402
C	-0.061127	0.430853	0.926191
C	2.938527	-0.033723	0.701166
C	6.589632	0.793180	0.218331
C	5.126196	1.073385	0.204091
C	7.361610	1.026594	-0.913265
C	7.263127	0.383009	1.360889
C	8.728928	0.856954	-0.927820
C	8.630363	0.210952	1.398655
C	9.355496	0.452003	0.241947
H	-3.509898	-0.011181	-3.656934
H	-4.108124	-2.848487	-2.555433
H	-3.238575	-2.425885	-4.096479
H	-5.291138	-1.185003	-4.895567
H	-6.143296	-1.621112	-3.348688
H	-7.057162	-0.085171	-1.364486
H	-3.551189	-2.111917	0.034928
H	-8.440167	-1.399244	0.186115
H	-4.929566	-3.430537	1.586238
H	-3.452249	3.201567	-0.348443
H	-3.663014	2.622972	1.302371
H	-1.178752	3.829706	-0.513116
H	-2.125745	0.051736	1.256342
H	1.197169	3.267870	-0.426729
H	0.218889	-0.524473	1.337950
H	2.844272	1.885779	0.115412
H	4.786094	-0.859569	0.753224
H	9.291366	1.037872	-1.833463
H	9.116008	-0.099600	2.313549
H	10.428386	0.320283	0.250746

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	1.732157
F2	C30	1.334305
F3	C31	1.336030
O4	C20	1.414821
O4	N7	1.375988
O5	C27	1.217491
O6	C29	1.217550
N7	C13	1.274675
N8	H50	1.015739
N8	C24	1.400488
N8	C27	1.344040
N9	C27	1.404993
N9	H51	1.012615
N9	C29	1.359767
C10	H35	1.083173
C10	C13	1.474126
C10	C11	1.506349
C10	C12	1.505664
C11	H37	1.081810
C11	H36	1.082609
C11	C12	1.487677
C12	H38	1.081865
C12	H39	1.082523
C13	C14	1.483204
C14	C15	1.390344
C14	C16	1.390985
C15	H40	1.082511
C15	C17	1.386551
C16	C18	1.386385
C16	H41	1.082701
C17	C19	1.385571
C17	H42	1.081339
C18	C19	1.385966
C18	H43	1.081372
C20	C21	1.502817
C20	H45	1.092082
C20	H44	1.094621
C21	C23	1.390265
C21	C22	1.389455
C22	C25	1.382911
C22	H46	1.083425
C23	C26	1.387263
C23	H47	1.083641
C24	C25	1.395005
C24	C26	1.395107
C25	H48	1.083429
C26	H49	1.077312
C28	C31	1.388263
C28	C29	1.490088
C28	C30	1.389583
C30	C32	1.377878
C31	C33	1.378537
C32	H52	1.081322
C32	C34	1.387418
C33	H53	1.081353
C33	C34	1.386325
C34	H54	1.080981

Solvation input


CPCM Dielectric	-0.05016270Eh
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	-2014.65244121	Eh
Nuclear Repulsion	3301.55755464	Eh
Electronic Energy	-5316.20999585	Eh
One Electron Energy	-9323.35029006	Eh
Two Electron Energy	4007.14029421	Eh
Potential Energy	-4022.30211063	Eh
Kinetic Energy	2007.64966942	Eh
Virial Ratio	2.00348804
Dispersion correction	-0.025792089	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.55834	22.17866	2.62032
y	2.84524	-2.90904	-0.06380
z	-16.23157	15.39074	-0.84083
μ [Debye]			6.99670

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65244121	Eh
Final Single Point Energy	-2014.6782333
CPCM Dielectric	-0.0501627	Eh
Nuclear Repulsion	3301.55755464	Eh
Dispersion correction	-0.025792089	Eh

Report data

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