Flucycloxuron_Z_CONF162_water

Title:	Flucycloxuron_Z_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343698
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_CONF162_water
Cl	7.507218	4.199774	-1.324106
F	-5.884669	2.346655	1.415196
F	-7.266175	-1.151241	-1.349345
O	3.718321	-2.726954	-0.246917
O	-2.754393	-1.007906	2.162104
O	-4.651182	0.146062	-1.329356
N	4.192131	-1.499504	-0.614640
N	-2.420616	-0.780850	-0.087709
N	-4.448511	-0.220891	0.910966
C	5.361785	-1.678954	1.515883
C	5.590174	-0.892983	2.768325
C	4.349567	-1.711814	2.627474
C	4.999362	-1.004133	0.242150
C	5.593984	0.297068	-0.119903
C	4.886275	1.232748	-0.874284
C	6.900812	0.597211	0.261322
C	5.466291	2.434662	-1.243858
C	7.497068	1.791245	-0.109984
C	6.772203	2.701570	-0.861944
C	2.677990	-3.135863	-1.115333
C	1.370416	-2.459010	-0.815969
C	0.513242	-2.083001	-1.843350
C	0.957757	-2.233516	0.492099
C	-1.142108	-1.327841	-0.255870
C	-0.726516	-1.532115	-1.572004
C	-0.275026	-1.668511	0.781851
C	-3.135818	-0.699783	1.048102
C	-6.531011	0.581402	0.029369
C	-5.121032	0.159615	-0.206872
C	-6.870137	1.675481	0.811520
C	-7.570703	-0.089434	-0.599983
C	-8.172741	2.098726	0.970631
C	-8.889413	0.283088	-0.456511
C	-9.177805	1.388230	0.331631
H	5.954394	-2.580588	1.395705
H	5.487456	0.183882	2.722573
H	6.366480	-1.238372	3.438169
H	4.256685	-2.628095	3.195434
H	3.416345	-1.184563	2.472064
H	3.864592	1.032215	-1.167691
H	7.474080	-0.110404	0.845461
H	4.901147	3.154880	-1.819592
H	8.515672	2.003070	0.184960
H	2.962328	-2.981945	-2.160013
H	2.591003	-4.212775	-0.955547
H	0.809774	-2.229079	-2.875131
H	1.600022	-2.504688	1.320947
H	-1.380205	-1.259811	-2.392023
H	-0.539779	-1.506465	1.813098
H	-2.901219	-0.509975	-0.940334
H	-4.952741	-0.202675	1.789292
H	-8.395294	2.964964	1.578323
H	-9.672288	-0.276389	-0.949857
H	-10.205813	1.700967	0.449797

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	1.731605
F2	C30	1.336430
F3	C31	1.334809
O4	N7	1.366144
O4	C20	1.415500
O5	C27	1.217138
O6	C29	1.216928
N7	C13	1.277147
N8	C24	1.400736
N8	C27	1.344676
N8	H50	1.015540
N9	H51	1.012934
N9	C29	1.358908
N9	C27	1.404032
C10	C11	1.496169
C10	H35	1.085621
C10	C12	1.503762
C10	C13	1.486314
C11	H36	1.082720
C11	H37	1.081959
C11	C12	1.493127
C12	H39	1.083074
C12	H38	1.082024
C13	C14	1.475731
C14	C16	1.393993
C14	C15	1.394790
C15	C17	1.384775
C15	H40	1.081729
C16	H41	1.081930
C16	C18	1.385318
C17	C19	1.386544
C17	H42	1.081467
C18	H43	1.081395
C18	C19	1.385484
C20	C21	1.502497
C20	H44	1.093570
C20	H45	1.092171
C21	C22	1.389835
C21	C23	1.390028
C22	C25	1.383511
C22	H46	1.083440
C23	C26	1.386701
C23	H47	1.083064
C24	C26	1.394544
C24	C25	1.395225
C25	H48	1.083462
C26	H49	1.076951
C28	C29	1.490555
C28	C31	1.388187
C28	C30	1.387002
C30	C32	1.378851
C31	C33	1.377807
C32	H52	1.081290
C32	C34	1.386823
C33	H53	1.081341
C33	C34	1.387688
C34	H54	1.081003

Solvation input


CPCM Dielectric	-0.04787478Eh
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	-2014.65187567	Eh
Nuclear Repulsion	3276.21844357	Eh
Electronic Energy	-5290.87031924	Eh
One Electron Energy	-9272.43305570	Eh
Two Electron Energy	3981.56273646	Eh
Potential Energy	-4022.30716484	Eh
Kinetic Energy	2007.65528917	Eh
Virial Ratio	2.00348495
Dispersion correction	-0.025404082	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.81374	-23.23635	-2.42261
y	-18.53807	18.43105	-0.10702
z	9.30041	-8.69602	0.60439
μ [Debye]			6.35235

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65187567	Eh
Final Single Point Energy	-2014.67727975
CPCM Dielectric	-0.04787478	Eh
Nuclear Repulsion	3276.21844357	Eh
Dispersion correction	-0.025404082	Eh

Report data

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