Flucycloxuron_E_CONF290_water

Title:	Flucycloxuron_E_CONF290_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343890
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_CONF290_water
Cl	-5.752226	-1.950880	-5.578048
F	6.065815	-1.552679	0.548064
F	6.882660	2.836985	1.892587
O	-4.087098	1.155263	-0.326914
O	2.195781	-0.361809	2.784703
O	4.634403	1.806678	0.235554
N	-4.414052	0.275195	0.673142
N	2.139361	1.200466	1.117584
N	4.147339	0.318023	1.892878
C	-5.360700	-1.785865	1.252853
C	-6.609124	-2.607246	1.063766
C	-5.276629	-3.263754	0.978824
C	-4.943780	-0.799731	0.238621
C	-5.149352	-1.083175	-1.202986
C	-4.143049	-1.694970	-1.943132
C	-6.339123	-0.731669	-1.831007
C	-4.322140	-1.965352	-3.290964
C	-6.531429	-0.995777	-3.178706
C	-5.518451	-1.612607	-3.895177
C	-3.391936	2.274560	0.210664
C	-1.945139	1.983471	0.482265
C	-0.969669	2.308123	-0.455588
C	-1.535215	1.372613	1.662850
C	0.763803	1.408270	0.959913
C	0.364511	2.029101	-0.223904
C	-0.201657	1.082366	1.911547
C	2.745928	0.355066	1.969421
C	6.428797	0.643614	1.242863
C	4.989298	0.986288	1.060310
C	6.925773	-0.622150	0.973782
C	7.341583	1.609211	1.640246
C	8.260990	-0.938928	1.105778
C	8.683421	1.338990	1.799760
C	9.132182	0.054433	1.527961
H	-5.144360	-1.474495	2.267612
H	-7.172818	-2.479954	0.148319
H	-7.217025	-2.774400	1.943018
H	-4.953218	-3.891182	1.798697
H	-4.929201	-3.585395	0.005137
H	-3.210025	-1.970093	-1.468150
H	-7.129076	-0.250451	-1.268816
H	-3.536096	-2.444442	-3.858409
H	-7.460577	-0.721107	-3.658860
H	-3.482182	3.051346	-0.549676
H	-3.897639	2.628231	1.112622
H	-1.252137	2.793286	-1.382345
H	-2.266577	1.123776	2.421393
H	1.106034	2.296500	-0.967343
H	0.065683	0.626264	2.850971
H	2.741464	1.696242	0.467531
H	4.562486	-0.316886	2.563834
H	8.611860	-1.936591	0.880562
H	9.361597	2.114528	2.127997
H	10.182046	-0.175488	1.644082

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	1.732378
F2	C30	1.336655
F3	C31	1.334809
O4	C20	1.423048
O4	N7	1.371689
O5	C27	1.217069
O6	C29	1.216229
N7	C13	1.274710
N8	C24	1.400072
N8	H50	1.015328
N8	C27	1.344712
N9	H51	1.012738
N9	C27	1.403989
N9	C29	1.359648
C10	H35	1.083277
C10	C12	1.505429
C10	C11	1.506314
C10	C13	1.474771
C11	H36	1.082588
C11	H37	1.081928
C11	C12	1.487871
C12	H39	1.082694
C12	H38	1.081874
C13	C14	1.483520
C14	C16	1.390511
C14	C15	1.390955
C15	H40	1.082513
C15	C17	1.386301
C16	C18	1.386733
C16	H41	1.082430
C17	C19	1.385880
C17	H42	1.081382
C18	H43	1.081345
C18	C19	1.385617
C20	C21	1.500574
C20	H45	1.092862
C20	H44	1.090714
C21	C23	1.391031
C21	C22	1.391585
C22	H46	1.083536
C22	C25	1.382594
C23	C26	1.387253
C23	H47	1.082681
C24	C26	1.394250
C24	C25	1.395094
C25	H48	1.083541
C26	H49	1.077969
C28	C30	1.386199
C28	C29	1.490942
C28	C31	1.386892
C30	C32	1.378614
C31	C33	1.378040
C32	C34	1.387076
C32	H52	1.081279
C33	H53	1.081259
C33	C34	1.387569
C34	H54	1.081001

Solvation input


CPCM Dielectric	-0.04967248Eh
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	-2014.65167428	Eh
Nuclear Repulsion	3286.94292533	Eh
Electronic Energy	-5301.59459961	Eh
One Electron Energy	-9294.14428789	Eh
Two Electron Energy	3992.54968827	Eh
Potential Energy	-4022.31280101	Eh
Kinetic Energy	2007.66112673	Eh
Virial Ratio	2.00348194
Dispersion correction	-0.025171030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.94639	30.17306	2.22667
y	-4.13146	3.57916	-0.55231
z	11.95225	-11.29692	0.65533
μ [Debye]			6.06448

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65167428	Eh
Final Single Point Energy	-2014.67684531
CPCM Dielectric	-0.04967248	Eh
Nuclear Repulsion	3286.94292533	Eh
Dispersion correction	-0.025171030	Eh

Report data

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