Flucycloxuron_Z_CONF306_water

Title:	Flucycloxuron_Z_CONF306_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343687
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_CONF306_water
Cl	6.710275	4.341706	1.866570
F	-5.687222	2.485551	-1.344214
F	-7.325890	-1.033259	1.261096
O	3.729591	-2.777814	-0.144276
O	-2.721046	-0.714595	-2.375566
O	-4.633722	-0.087196	1.237597
N	4.082051	-1.573793	0.395013
N	-2.444540	-0.949732	-0.118485
N	-4.424206	-0.130013	-1.030099
C	5.363823	-1.403780	-1.665721
C	6.757500	-1.165040	-2.155980
C	6.342686	-2.541116	-1.752840
C	4.907589	-0.927007	-0.334449
C	5.368178	0.363720	0.212634
C	5.692368	1.418034	-0.640255
C	5.468534	0.566966	1.589744
C	6.097831	2.644649	-0.139412
C	5.876972	1.785671	2.103862
C	6.188765	2.817547	1.232093
C	2.678890	-3.362773	0.603829
C	1.357509	-2.681801	0.388990
C	0.936848	-2.309492	-0.882385
C	0.500841	-2.439511	1.455725
C	-1.164149	-1.509094	-0.025556
C	-0.301895	-1.725944	-1.100866
C	-0.742637	-1.867057	1.255134
C	-3.122884	-0.617301	-1.230367
C	-6.455044	0.694124	-0.049367
C	-5.086809	0.130978	0.128809
C	-6.715143	1.851820	-0.771514
C	-7.542803	0.081839	0.562232
C	-7.981910	2.379916	-0.901492
C	-8.829019	0.562562	0.446813
C	-9.036607	1.719098	-0.290521
H	4.582364	-1.407254	-2.420093
H	7.446507	-0.639565	-1.506879
H	6.883753	-0.947634	-3.208409
H	6.176173	-3.286028	-2.519753
H	6.742731	-2.933466	-0.826489
H	5.621346	1.294149	-1.712542
H	5.241384	-0.238141	2.274943
H	6.339884	3.452606	-0.816031
H	5.958332	1.922271	3.173543
H	2.636949	-4.395643	0.252003
H	2.928913	-3.387866	1.668401
H	1.580494	-2.475325	-1.737793
H	0.802860	-2.703212	2.462165
H	-0.574988	-1.454226	-2.106413
H	-1.394251	-1.693227	2.103122
H	-2.937636	-0.825451	0.760779
H	-4.910293	0.044654	-1.900942
H	-8.138331	3.288712	-1.466121
H	-9.650099	0.042993	0.921326
H	-10.038394	2.113328	-0.388689

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	1.731356
F2	C30	1.336496
F3	C31	1.333756
O4	N7	1.365550
O4	C20	1.416266
O5	C27	1.217547
O6	C29	1.217497
N7	C13	1.277482
N8	C24	1.400330
N8	C27	1.344226
N8	H50	1.015724
N9	H51	1.012500
N9	C29	1.360230
N9	C27	1.403922
C10	C13	1.485849
C10	C12	1.503095
C10	H35	1.086171
C10	C11	1.496558
C11	C12	1.492708
C11	H37	1.082041
C11	H36	1.082676
C12	H38	1.082024
C12	H39	1.082636
C13	C14	1.475608
C14	C15	1.394309
C14	C16	1.395640
C15	C17	1.385579
C15	H40	1.081754
C16	C18	1.384334
C16	H41	1.081338
C17	C19	1.385348
C17	H42	1.081294
C18	C19	1.386349
C18	H43	1.081433
C20	C21	1.501974
C20	H45	1.093826
C20	H44	1.091953
C21	C23	1.389427
C21	C22	1.389951
C22	C25	1.386631
C22	H46	1.083284
C23	C26	1.383538
C23	H47	1.083363
C24	C26	1.394983
C24	C25	1.395277
C25	H48	1.076817
C26	H49	1.083467
C28	C29	1.490284
C28	C31	1.390024
C28	C30	1.389031
C30	C32	1.378578
C31	C33	1.377958
C32	C34	1.386489
C32	H52	1.081288
C33	C34	1.387202
C33	H53	1.081336
C34	H54	1.081033

Solvation input


CPCM Dielectric	-0.04856711Eh
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	-2014.65224024	Eh
Nuclear Repulsion	3268.14690002	Eh
Electronic Energy	-5282.79914026	Eh
One Electron Energy	-9256.56281108	Eh
Two Electron Energy	3973.76367083	Eh
Potential Energy	-4022.30170879	Eh
Kinetic Energy	2007.64946855	Eh
Virial Ratio	2.00348804
Dispersion correction	-0.024710919	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.78213	-29.00847	-2.22633
y	-20.79213	20.76378	-0.02836
z	-9.10738	8.54113	-0.56625
μ [Debye]			5.83950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65224024	Eh
Final Single Point Energy	-2014.67695116
CPCM Dielectric	-0.04856711	Eh
Nuclear Repulsion	3268.14690002	Eh
Dispersion correction	-0.024710919	Eh

Report data

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