Flucycloxuron_Z_CONF312_water

Title:	Flucycloxuron_Z_CONF312_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343685
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_CONF312_water
Cl	6.152538	4.738657	-0.503556
F	-6.824016	-0.927719	1.913432
F	-5.665568	2.335084	-1.231045
O	3.771598	-2.848344	0.125293
O	-3.121771	-0.998303	-2.701210
O	-4.171968	-0.154744	1.207972
N	4.070828	-1.558553	-0.202545
N	-2.346030	-1.102650	-0.553452
N	-4.470689	-0.292461	-1.045625
C	5.258583	-1.632604	1.922507
C	6.253138	-2.756536	1.868100
C	6.645580	-1.439463	2.452038
C	4.811704	-0.981278	0.663079
C	5.170185	0.419435	0.365086
C	5.205403	0.895162	-0.947234
C	5.448906	1.310229	1.400728
C	5.504039	2.218456	-1.220044
C	5.746460	2.638978	1.142233
C	5.772239	3.082927	-0.169175
C	2.874195	-3.397391	-0.823861
C	1.511431	-2.767771	-0.775757
C	0.897247	-2.464812	0.437310
C	0.814640	-2.495448	-1.943336
C	-1.069643	-1.654654	-0.711293
C	-0.368219	-1.913343	0.469584
C	-0.463608	-1.951015	-1.929430
C	-3.255319	-0.826009	-1.503350
C	-6.197267	0.669235	0.323087
C	-4.850635	0.043084	0.216535
C	-7.134861	0.168835	1.219666
C	-6.556994	1.808662	-0.385640
C	-8.374815	0.743596	1.395190
C	-7.779447	2.426858	-0.233025
C	-8.685885	1.879541	0.661903
H	4.471602	-1.739761	2.663598
H	6.666381	-3.018400	0.902365
H	6.095302	-3.598051	2.529739
H	6.763166	-1.360138	3.524743
H	7.328566	-0.822398	1.881781
H	5.007888	0.225303	-1.772733
H	5.427078	0.976500	2.429285
H	5.532538	2.567359	-2.243279
H	5.955418	3.315318	1.959643
H	3.290756	-3.331851	-1.833448
H	2.818153	-4.455758	-0.561212
H	1.404562	-2.658549	1.374318
H	1.273808	-2.708969	-2.901354
H	-0.825482	-1.683491	1.424888
H	-0.956273	-1.759817	-2.867849
H	-2.627961	-0.910432	0.403222
H	-5.132013	-0.132101	-1.795048
H	-9.081736	0.313021	2.091074
H	-8.014189	3.318391	-0.798128
H	-9.651562	2.347658	0.792349

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	1.731439
F2	C30	1.334304
F3	C31	1.336589
O4	N7	1.364030
O4	C20	1.416926
O5	C27	1.217534
O6	C29	1.217650
N7	C13	1.277282
N8	C24	1.399566
N8	H50	1.015706
N8	C27	1.343742
N9	C29	1.360146
N9	H51	1.012274
N9	C27	1.404033
C10	C13	1.486636
C10	C11	1.501773
C10	H35	1.086295
C10	C12	1.497153
C11	H36	1.082583
C11	C12	1.493210
C11	H37	1.082047
C12	H38	1.082042
C12	H39	1.082789
C13	C14	1.476247
C14	C16	1.394186
C14	C15	1.396331
C15	C17	1.383733
C15	H40	1.081283
C16	C18	1.385977
C16	H41	1.081564
C17	H42	1.081460
C17	C19	1.386927
C18	H43	1.081323
C18	C19	1.384755
C20	H44	1.094114
C20	C21	1.501952
C20	H45	1.091909
C21	C23	1.386693
C21	C22	1.393032
C22	H46	1.082999
C22	C25	1.380784
C23	C26	1.389431
C23	H47	1.083617
C24	C25	1.397636
C24	C26	1.392468
C25	H48	1.083756
C26	H49	1.076989
C28	C30	1.390445
C28	C31	1.389241
C28	C29	1.488904
C30	C32	1.377913
C31	C33	1.378350
C32	C34	1.387388
C32	H52	1.081382
C33	H53	1.081331
C33	C34	1.386392
C34	H54	1.081056

Solvation input


CPCM Dielectric	-0.04864915Eh
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	-2014.65217515	Eh
Nuclear Repulsion	3283.23473219	Eh
Electronic Energy	-5297.88690734	Eh
One Electron Energy	-9286.72832335	Eh
Two Electron Energy	3988.84141601	Eh
Potential Energy	-4022.30308336	Eh
Kinetic Energy	2007.65090821	Eh
Virial Ratio	2.00348729
Dispersion correction	-0.024739724	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.45952	-29.45875	-1.99923
y	-21.99688	22.03928	0.04240
z	6.70637	-5.45367	1.25270
μ [Debye]			5.99778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65217515	Eh
Final Single Point Energy	-2014.67691487
CPCM Dielectric	-0.04864915	Eh
Nuclear Repulsion	3283.23473219	Eh
Dispersion correction	-0.024739724	Eh

Report data

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