Flucycloxuron_Z_CONF90_water

Title:	Flucycloxuron_Z_CONF90_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343648
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_CONF90_water
Cl	5.555185	4.302582	2.378490
F	-6.700113	-0.755757	-1.509532
F	-5.320997	2.335867	1.708888
O	3.983934	-3.003980	-0.421159
O	-2.281202	-0.481330	-2.390672
O	-4.237054	-0.348895	1.258064
N	4.098645	-1.818964	0.248622
N	-2.112276	-1.191441	-0.225549
N	-3.934852	0.054828	-0.965155
C	5.593121	-1.292309	-1.600531
C	4.808613	-1.347301	-2.881566
C	5.788956	-0.244302	-2.650313
C	4.874409	-0.990353	-0.335671
C	5.032945	0.316844	0.330895
C	3.980124	0.896551	1.039351
C	6.249346	0.994667	0.269885
C	4.134013	2.119065	1.671456
C	6.420707	2.212950	0.906905
C	5.356904	2.768391	1.599815
C	2.953495	-3.791021	0.160227
C	1.606850	-3.141305	0.031078
C	0.834751	-2.859769	1.151078
C	1.112959	-2.766523	-1.213595
C	-0.869965	-1.837354	-0.218895
C	-0.387470	-2.222506	1.031743
C	-0.107932	-2.124405	-1.352650
C	-2.707818	-0.562032	-1.253610
C	-5.960457	0.773955	0.093682
C	-4.635559	0.100421	0.199809
C	-6.960631	0.313819	-0.751501
C	-6.267197	1.867332	0.892847
C	-8.206281	0.900010	-0.818673
C	-7.493592	2.494836	0.852175
C	-8.459848	1.998198	-0.010675
H	6.381094	-2.032788	-1.503179
H	3.755226	-1.099220	-2.836116
H	5.054677	-2.128717	-3.588354
H	6.722112	-0.257445	-3.197774
H	5.395229	0.746953	-2.463982
H	3.020239	0.399846	1.086186
H	7.083437	0.569102	-0.272364
H	3.303664	2.561340	2.204852
H	7.373752	2.721431	0.856967
H	2.992408	-4.733615	-0.388243
H	3.177403	-4.006056	1.209264
H	1.192620	-3.133838	2.136064
H	1.687595	-2.975570	-2.108532
H	-0.968390	-2.007590	1.920895
H	-0.447184	-1.863084	-2.340949
H	-2.583002	-1.132126	0.672275
H	-4.338463	0.515350	-1.771723
H	-8.960439	0.505505	-1.485716
H	-7.688158	3.353051	1.480486
H	-9.428534	2.476179	-0.052947

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	1.731875
F2	C30	1.336590
F3	C31	1.334445
O4	N7	1.366026
O4	C20	1.421002
O5	C27	1.217138
O6	C29	1.216797
N7	C13	1.276638
N8	C24	1.400209
N8	H50	1.015475
N8	C27	1.344521
N9	H51	1.012687
N9	C29	1.360224
N9	C27	1.403330
C10	C12	1.496233
C10	H35	1.085674
C10	C11	1.503173
C10	C13	1.485798
C11	C12	1.493706
C11	H37	1.081992
C11	H36	1.083159
C12	H39	1.082740
C12	H38	1.081973
C13	C14	1.475875
C14	C15	1.395135
C14	C16	1.393843
C15	C17	1.384839
C15	H40	1.081799
C16	C18	1.385414
C16	H41	1.082057
C17	C19	1.386441
C17	H42	1.081480
C18	H43	1.081361
C18	C19	1.385755
C20	C21	1.500754
C20	H45	1.094008
C20	H44	1.091246
C21	C22	1.389172
C21	C23	1.390540
C22	C25	1.383535
C22	H46	1.083227
C23	C26	1.386444
C23	H47	1.083891
C24	C25	1.394718
C24	C26	1.395884
C25	H48	1.083627
C26	H49	1.077087
C28	C29	1.490056
C28	C31	1.388606
C28	C30	1.387951
C30	C32	1.378324
C31	C33	1.378209
C32	C34	1.386785
C32	H52	1.081358
C33	C34	1.387375
C33	H53	1.081279
C34	H54	1.081021

Solvation input


CPCM Dielectric	-0.04814012Eh
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	-2014.65208431	Eh
Nuclear Repulsion	3333.95295627	Eh
Electronic Energy	-5348.60504058	Eh
One Electron Energy	-9388.08330050	Eh
Two Electron Energy	4039.47825991	Eh
Potential Energy	-4022.30546683	Eh
Kinetic Energy	2007.65338251	Eh
Virial Ratio	2.00348601
Dispersion correction	-0.025821982	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.82475	-26.84592	-2.02117
y	-18.22036	18.57175	0.35139
z	-13.37114	12.80863	-0.56250
μ [Debye]			5.40694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65208431	Eh
Final Single Point Energy	-2014.6779063
CPCM Dielectric	-0.04814012	Eh
Nuclear Repulsion	3333.95295627	Eh
Dispersion correction	-0.025821982	Eh

Report data

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