Flucycloxuron_E_CONF288_water

Title:	Flucycloxuron_E_CONF288_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343892
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_E_CONF288_water
Cl	-7.523703	0.447255	3.795777
F	6.197837	-2.261829	0.587189
F	6.968916	2.157317	-0.702789
O	-3.976833	0.779949	-1.393658
O	2.723052	2.320067	1.051693
O	4.569456	-0.584282	-1.252544
N	-3.872994	-0.524491	-1.806536
N	2.347160	0.895868	-0.693443
N	4.424349	1.027322	0.352445
C	-4.482429	-2.756627	-1.451983
C	-4.502008	-3.846308	-0.413733
C	-5.692363	-3.637558	-1.281281
C	-4.516172	-1.334935	-1.061689
C	-5.268984	-0.908269	0.143291
C	-4.624300	-0.814357	1.372299
C	-6.616301	-0.576393	0.054292
C	-5.313346	-0.401203	2.502093
C	-7.317823	-0.161990	1.176519
C	-6.656169	-0.076612	2.390744
C	-3.120852	1.608371	-2.173592
C	-1.677046	1.458511	-1.795092
C	-1.116611	2.255230	-0.805556
C	-0.865418	0.496565	-2.389851
C	1.003646	1.140821	-1.000139
C	0.205187	2.115761	-0.404633
C	0.450557	0.337773	-1.999924
C	3.094599	1.467992	0.266778
C	6.532243	-0.040633	-0.052076
C	5.085671	0.098786	-0.388798
C	7.045303	-1.248082	0.400919
C	7.435619	0.996027	-0.235943
C	8.382180	-1.425676	0.685174
C	8.783442	0.863867	0.020642
C	9.245299	-0.357584	0.486992
H	-3.878236	-2.944590	-2.331154
H	-4.576134	-3.559714	0.627630
H	-3.867947	-4.703279	-0.597797
H	-5.889199	-4.346904	-2.074034
H	-6.580357	-3.210861	-0.832980
H	-3.574942	-1.066271	1.456427
H	-7.130267	-0.639561	-0.896243
H	-4.803839	-0.332190	3.453498
H	-8.365661	0.093259	1.098293
H	-3.271932	1.406584	-3.237248
H	-3.462661	2.624381	-1.972893
H	-1.720206	3.020156	-0.332153
H	-1.260225	-0.138000	-3.172384
H	0.587031	2.771202	0.359361
H	1.060854	-0.418268	-2.478767
H	2.799092	0.172887	-1.243909
H	4.946666	1.498622	1.080635
H	8.739710	-2.377454	1.053299
H	9.455987	1.694267	-0.144780
H	10.298251	-0.480242	0.698952

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	1.732388
F2	C30	1.334383
F3	C31	1.335796
O4	N7	1.372157
O4	C20	1.423827
O5	C27	1.216623
O6	C29	1.216190
N7	C13	1.274870
N8	C24	1.399676
N8	C27	1.344625
N8	H50	1.014868
N9	C27	1.403483
N9	H51	1.012521
N9	C29	1.359767
C10	C13	1.474678
C10	H35	1.083199
C10	C12	1.506359
C10	C11	1.505241
C11	H37	1.081810
C11	H36	1.082621
C11	C12	1.487670
C12	H39	1.082394
C12	H38	1.081838
C13	C14	1.483491
C14	C16	1.390441
C14	C15	1.391006
C15	H40	1.082446
C15	C17	1.386332
C16	C18	1.386815
C16	H41	1.082436
C17	C19	1.385977
C17	H42	1.081449
C18	C19	1.385431
C18	H43	1.081312
C20	H44	1.093118
C20	C21	1.500099
C20	H45	1.090591
C21	C22	1.388535
C21	C23	1.392055
C22	C25	1.388287
C22	H46	1.083305
C23	H47	1.082083
C23	C26	1.381683
C24	C25	1.393798
C24	C26	1.396554
C25	H48	1.076613
C26	H49	1.083213
C28	C30	1.387937
C28	C29	1.491774
C28	C31	1.387285
C30	C32	1.378253
C31	C33	1.378379
C32	H52	1.081307
C32	C34	1.387469
C33	H53	1.081317
C33	C34	1.386628
C34	H54	1.081055

Solvation input


CPCM Dielectric	-0.04915940Eh
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	-2014.65210377	Eh
Nuclear Repulsion	3291.55230723	Eh
Electronic Energy	-5306.20441099	Eh
One Electron Energy	-9303.28220860	Eh
Two Electron Energy	3997.07779761	Eh
Potential Energy	-4022.31777582	Eh
Kinetic Energy	2007.66567206	Eh
Virial Ratio	2.00347988
Dispersion correction	-0.025216773	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.33641	23.82168	2.48527
y	-10.90183	9.71887	-1.18295
z	-13.78399	13.58234	-0.20164
μ [Debye]			7.01489

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65210377	Eh
Final Single Point Energy	-2014.67732054
CPCM Dielectric	-0.0491594	Eh
Nuclear Repulsion	3291.55230723	Eh
Dispersion correction	-0.025216773	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License