Flucycloxuron_Z_CONF95_water

Title:	Flucycloxuron_Z_CONF95_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343646
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_CONF95_water
Cl	6.382777	4.599747	-0.216402
F	-6.866891	-0.091536	1.680230
F	-5.411294	1.168036	-2.579128
O	3.840800	-2.922732	0.570467
O	-2.504182	0.559996	2.489187
O	-4.287783	-0.922888	-0.937657
N	4.145062	-1.594895	0.644608
N	-2.174978	-0.911361	0.770595
N	-4.093780	0.401463	0.906501
C	5.155456	-2.026271	-1.531891
C	4.078052	-2.529902	-2.449196
C	5.059656	-1.514263	-2.934994
C	4.780899	-1.168358	-0.377234
C	5.159818	0.258028	-0.344905
C	6.318356	0.691866	-0.987176
C	4.386818	1.196397	0.340325
C	6.704821	2.021863	-0.944675
C	4.756650	2.529690	0.384376
C	5.917045	2.932268	-0.259510
C	2.948794	-3.275959	1.619919
C	1.594309	-2.657175	1.439113
C	0.822928	-2.951578	0.316486
C	1.085583	-1.753023	2.358800
C	-0.917158	-1.450890	1.064368
C	-0.411052	-2.361583	0.131205
C	-0.156272	-1.152469	2.192035
C	-2.859001	0.021143	1.456906
C	-6.084036	0.522666	-0.435049
C	-4.743595	-0.079355	-0.187427
C	-7.112178	0.478090	0.496999
C	-6.381504	1.094752	-1.666170
C	-8.372706	0.974402	0.241958
C	-7.623498	1.611143	-1.965056
C	-8.616501	1.542590	-0.998818
H	5.961497	-2.724408	-1.326937
H	3.063580	-2.198288	-2.264507
H	4.157753	-3.548425	-2.805815
H	5.825852	-1.824635	-3.633084
H	4.702340	-0.503220	-3.085890
H	6.939735	-0.012108	-1.524576
H	3.474472	0.890645	0.834500
H	7.610127	2.339096	-1.443843
H	4.140149	3.245680	0.910608
H	2.892718	-4.364583	1.572588
H	3.371094	-3.003189	2.590994
H	1.184437	-3.654213	-0.425038
H	1.667222	-1.502105	3.237708
H	-0.994979	-2.607214	-0.748487
H	-0.502176	-0.461101	2.941532
H	-2.612410	-1.250035	-0.081004
H	-4.544482	1.137381	1.436574
H	-9.145891	0.912315	0.995450
H	-7.809478	2.057841	-2.932104
H	-9.598055	1.939251	-1.217400

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	1.731835
F2	C30	1.335917
F3	C31	1.334230
O4	N7	1.364267
O4	C20	1.421898
O5	C27	1.217318
O6	C29	1.217439
N7	C13	1.276865
N8	C27	1.344795
N8	C24	1.399823
N8	H50	1.015514
N9	C27	1.404375
N9	H51	1.012761
N9	C29	1.360193
C10	C13	1.486452
C10	H35	1.085865
C10	C12	1.496672
C10	C11	1.501963
C11	C12	1.493676
C11	H36	1.083158
C11	H37	1.082090
C12	H38	1.081997
C12	H39	1.082891
C13	C14	1.476212
C14	C15	1.393893
C14	C16	1.395566
C15	C17	1.385660
C15	H40	1.081892
C16	C18	1.384336
C16	H41	1.081697
C17	C19	1.385236
C17	H42	1.081381
C18	C19	1.386786
C18	H43	1.081497
C20	C21	1.500071
C20	H45	1.093493
C20	H44	1.091094
C21	C22	1.393554
C21	C23	1.386404
C22	C25	1.380264
C22	H46	1.083625
C23	C26	1.389489
C23	H47	1.083394
C24	C26	1.392708
C24	C25	1.398677
C25	H48	1.084050
C26	H49	1.076747
C28	C30	1.388444
C28	C31	1.389758
C28	C29	1.490144
C30	C32	1.378515
C31	C33	1.377876
C32	H52	1.081397
C32	C34	1.386290
C33	C34	1.387217
C33	H53	1.081346
C34	H54	1.081002

Solvation input


CPCM Dielectric	-0.04786321Eh
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	-2014.65240860	Eh
Nuclear Repulsion	3317.54433709	Eh
Electronic Energy	-5332.19674570	Eh
One Electron Energy	-9355.17673375	Eh
Two Electron Energy	4022.97998806	Eh
Potential Energy	-4022.29960121	Eh
Kinetic Energy	2007.64719261	Eh
Virial Ratio	2.00348927
Dispersion correction	-0.025610011	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.25067	-23.55065	-2.29998
y	-21.47882	21.26170	-0.21712
z	-5.31187	3.97063	-1.34124
μ [Debye]			6.78996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6524086	Eh
Final Single Point Energy	-2014.67801861
CPCM Dielectric	-0.04786321	Eh
Nuclear Repulsion	3317.54433709	Eh
Dispersion correction	-0.025610011	Eh

Report data

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