Flucycloxuron_Z_CONF139_water

Title:	Flucycloxuron_Z_CONF139_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343704
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_CONF139_water
Cl	7.230516	3.978440	2.241328
F	-5.767412	2.630507	-0.777996
F	-7.385359	-1.449120	0.827993
O	3.751046	-2.732772	-0.314688
O	-2.677041	-0.397506	-2.349101
O	-4.717504	-0.321793	1.253042
N	4.173214	-1.600579	0.323339
N	-2.438205	-0.883037	-0.128974
N	-4.425483	-0.019274	-0.986742
C	5.498949	-1.368827	-1.704451
C	4.583921	-1.189672	-2.884247
C	5.826965	-0.369951	-2.768939
C	5.026287	-0.941636	-0.361886
C	5.554558	0.281457	0.273043
C	6.875434	0.669633	0.052907
C	4.762934	1.058142	1.118919
C	7.400134	1.797008	0.663217
C	5.271466	2.193291	1.727717
C	6.589484	2.554239	1.493519
C	2.691158	-3.340525	0.399378
C	1.380473	-2.621005	0.244035
C	0.482417	-2.557071	1.303178
C	0.998344	-2.055808	-0.966957
C	-1.148911	-1.429873	-0.076246
C	-0.763628	-1.976349	1.148462
C	-0.242629	-1.459009	-1.136261
C	-3.106556	-0.448005	-1.211200
C	-6.524780	0.567838	0.019419
C	-5.138195	0.038651	0.169574
C	-6.796264	1.852105	-0.431000
C	-7.614354	-0.206446	0.397521
C	-8.076344	2.357411	-0.513887
C	-8.912371	0.249444	0.320444
C	-9.131221	1.540797	-0.136748
H	6.084188	-2.283066	-1.703850
H	3.637615	-0.691163	-2.713818
H	4.544923	-1.986010	-3.615868
H	6.658990	-0.595875	-3.422825
H	5.714864	0.681951	-2.538072
H	7.514868	0.084305	-0.594558
H	3.730586	0.787840	1.295172
H	8.429230	2.078938	0.487764
H	4.640808	2.791884	2.370725
H	2.619135	-4.345726	-0.022246
H	2.947723	-3.448213	1.457414
H	0.752586	-2.972554	2.266562
H	1.672165	-2.076436	-1.814947
H	-1.446603	-1.948334	1.989241
H	-0.482922	-1.031616	-2.095146
H	-2.953769	-0.885922	0.745952
H	-4.889062	0.278367	-1.836583
H	-8.242259	3.367183	-0.863269
H	-9.733661	-0.391231	0.610419
H	-10.142623	1.916980	-0.200017

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	1.731615
F2	C30	1.335984
F3	C31	1.334910
O4	N7	1.366443
O4	C20	1.415138
O5	C27	1.217313
O6	C29	1.216883
N7	C13	1.277291
N8	C24	1.401460
N8	C27	1.344306
N8	H50	1.015534
N9	H51	1.012781
N9	C29	1.359552
N9	C27	1.404906
C10	C12	1.496156
C10	H35	1.085513
C10	C11	1.503759
C10	C13	1.486063
C11	C12	1.493451
C11	H37	1.082102
C11	H36	1.083075
C12	H39	1.082758
C12	H38	1.082069
C13	C14	1.475860
C14	C16	1.394781
C14	C15	1.394222
C15	C17	1.385194
C15	H40	1.081987
C16	C18	1.384848
C16	H41	1.081606
C17	H42	1.081345
C17	C19	1.385624
C18	C19	1.386472
C18	H43	1.081435
C20	C21	1.503242
C20	H45	1.094012
C20	H44	1.092421
C21	C22	1.390099
C21	C23	1.389954
C22	C25	1.383403
C22	H46	1.083386
C23	C26	1.387389
C23	H47	1.083304
C24	C25	1.395345
C24	C26	1.394929
C25	H48	1.083582
C26	H49	1.076971
C28	C29	1.491712
C28	C31	1.389118
C28	C30	1.387776
C30	C32	1.378698
C31	C33	1.377906
C32	H52	1.081312
C32	C34	1.386311
C33	H53	1.081234
C33	C34	1.387268
C34	H54	1.080949

Solvation input


CPCM Dielectric	-0.04786796Eh
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	-2014.65214298	Eh
Nuclear Repulsion	3274.83409960	Eh
Electronic Energy	-5289.48624258	Eh
One Electron Energy	-9269.68246039	Eh
Two Electron Energy	3980.19621782	Eh
Potential Energy	-4022.28691800	Eh
Kinetic Energy	2007.63477502	Eh
Virial Ratio	2.00349534
Dispersion correction	-0.025314355	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.24471	-24.53229	-2.28757
y	-16.66177	16.67728	0.01552
z	-12.71535	12.09323	-0.62212
μ [Debye]			6.02587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65214298	Eh
Final Single Point Energy	-2014.67745733
CPCM Dielectric	-0.04786796	Eh
Nuclear Repulsion	3274.8340996	Eh
Dispersion correction	-0.025314355	Eh

Report data

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