Flucycloxuron_Z_CONF23_water

Title:	Flucycloxuron_Z_CONF23_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343690
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_Z_CONF23_water
Cl	5.594077	4.352379	2.428577
F	-7.025621	-1.103613	-0.072333
F	-4.740024	2.961221	0.020031
O	3.990313	-2.933777	-0.385708
O	-2.955145	-1.918233	-2.269133
O	-3.836970	0.349736	1.080808
N	4.113670	-1.745954	0.270839
N	-2.135716	-1.316529	-0.221684
N	-4.196782	-0.552203	-0.982343
C	5.613299	-1.226304	-1.579137
C	4.835776	-1.316867	-2.861690
C	5.784730	-0.184697	-2.639683
C	4.889917	-0.921239	-0.317723
C	5.053087	0.384758	0.350458
C	6.271051	1.059828	0.289692
C	4.004013	0.962854	1.065911
C	6.448167	2.272719	0.935705
C	4.163582	2.179987	1.706658
C	5.388520	2.825783	1.636813
C	3.004591	-3.740414	0.255717
C	1.629547	-3.158655	0.124650
C	1.066398	-2.409655	1.153040
C	0.904278	-3.297452	-1.052135
C	-0.896718	-1.964987	-0.180279
C	-0.175724	-1.822078	1.006965
C	-0.345279	-2.717123	-1.217518
C	-3.044604	-1.321590	-1.212267
C	-5.843861	0.908370	-0.028576
C	-4.532455	0.208907	0.092452
C	-7.052658	0.232286	-0.083841
C	-5.896065	2.294660	-0.019065
C	-8.266513	0.884769	-0.129670
C	-7.082767	2.992801	-0.073230
C	-8.267295	2.271616	-0.125612
H	6.421417	-1.943172	-1.469418
H	3.776003	-1.097646	-2.824615
H	5.106719	-2.099029	-3.558535
H	6.719433	-0.176486	-3.184552
H	5.362510	0.796834	-2.463612
H	7.102324	0.635618	-0.258021
H	3.042827	0.468120	1.112297
H	7.402929	2.778177	0.887742
H	3.336442	2.620518	2.246469
H	3.072076	-4.704464	-0.249113
H	3.265971	-3.889315	1.306794
H	1.602945	-2.282489	2.084871
H	1.315260	-3.877102	-1.870352
H	-0.592383	-1.243340	1.822892
H	-0.865588	-2.859071	-2.149836
H	-2.368424	-0.762659	0.597270
H	-4.843187	-0.565340	-1.762334
H	-9.188845	0.321428	-0.163349
H	-7.081750	4.074117	-0.075305
H	-9.208660	2.801670	-0.163651

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	1.731947
F2	C30	1.336222
F3	C31	1.335014
O4	N7	1.362789
O4	C20	1.426092
O5	C27	1.216944
O6	C29	1.216709
N7	C13	1.276370
N8	C24	1.399045
N8	H50	1.015682
N8	C27	1.344380
N9	H51	1.013113
N9	C29	1.359099
N9	C27	1.404399
C10	C12	1.496359
C10	H35	1.085814
C10	C11	1.502560
C10	C13	1.485770
C11	H36	1.082844
C11	H37	1.082026
C11	C12	1.493857
C12	H38	1.081952
C12	H39	1.082901
C13	C14	1.476048
C14	C16	1.395215
C14	C15	1.393861
C15	C17	1.385571
C15	H40	1.082108
C16	C18	1.384714
C16	H41	1.082031
C17	H42	1.081369
C17	C19	1.385743
C18	C19	1.386508
C18	H43	1.081492
C20	H45	1.093277
C20	C21	1.498789
C20	H44	1.090321
C21	C22	1.391303
C21	C23	1.389281
C22	H46	1.082757
C22	C25	1.381829
C23	C26	1.387633
C23	H47	1.083688
C24	C25	1.396354
C24	C26	1.394869
C25	H48	1.083642
C26	H49	1.077074
C28	C31	1.387305
C28	C29	1.491202
C28	C30	1.386122
C30	C32	1.378868
C31	C33	1.377896
C32	C34	1.386853
C32	H52	1.081288
C33	H53	1.081318
C33	C34	1.387789
C34	H54	1.081005

Solvation input


CPCM Dielectric	-0.04735620Eh
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	-2014.65181402	Eh
Nuclear Repulsion	3326.58269953	Eh
Electronic Energy	-5341.23451356	Eh
One Electron Energy	-9373.18537799	Eh
Two Electron Energy	4031.95086443	Eh
Potential Energy	-4022.31497816	Eh
Kinetic Energy	2007.66316414	Eh
Virial Ratio	2.00348099
Dispersion correction	-0.025602628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.80735	-26.69160	-1.88425
y	-17.99118	18.61578	0.62460
z	-12.80481	12.23918	-0.56563
μ [Debye]			5.24650

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65181402	Eh
Final Single Point Energy	-2014.67741665
CPCM Dielectric	-0.0473562	Eh
Nuclear Repulsion	3326.58269953	Eh
Dispersion correction	-0.025602628	Eh

Report data

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