Flucycloxuron_Z_CONF100_water

Title:	Flucycloxuron_Z_CONF100_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343723
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_CONF100_water
Cl	6.185796	4.676812	-0.177155
F	-7.042036	-0.786462	-1.118514
F	-5.105738	1.993888	2.091176
O	3.883859	-2.951548	-0.376718
O	-2.826866	-0.281899	-2.751676
O	-4.094020	-0.555762	1.177162
N	4.157274	-1.624612	-0.560860
N	-2.190887	-1.041381	-0.691341
N	-4.211456	0.064513	-1.012606
C	5.255043	-1.901185	1.593091
C	5.366971	-1.274208	2.946626
C	4.238838	-2.209007	2.659611
C	4.821071	-1.120371	0.406342
C	5.145804	0.312910	0.275313
C	6.370108	0.802242	0.727582
C	4.246995	1.200133	-0.315955
C	6.700386	2.139783	0.583468
C	4.559982	2.541674	-0.457629
C	5.788370	2.999990	-0.007560
C	2.965385	-3.399475	-1.358219
C	1.609716	-2.770131	-1.207395
C	0.898909	-2.335620	-2.315797
C	1.023755	-2.614530	0.046833
C	-0.934887	-1.604315	-0.945108
C	-0.362966	-1.764479	-2.204442
C	-0.223642	-2.037485	0.177256
C	-3.020336	-0.438682	-1.560038
C	-6.026471	0.596595	0.465079
C	-4.690866	-0.029201	0.256323
C	-7.164822	0.192470	-0.217414
C	-6.187280	1.588567	1.423373
C	-8.406818	0.743402	0.015906
C	-7.404910	2.178118	1.684579
C	-8.512768	1.743197	0.971105
H	5.953517	-2.702283	1.373261
H	5.134163	-0.221888	3.048913
H	6.171142	-1.616057	3.584683
H	4.251377	-3.199513	3.094673
H	3.250119	-1.781302	2.546363
H	7.085032	0.134802	1.190534
H	3.282281	0.848327	-0.655794
H	7.657976	2.502393	0.931049
H	3.847565	3.220099	-0.906840
H	3.357004	-3.227165	-2.365089
H	2.911565	-4.479433	-1.207169
H	1.333554	-2.438927	-3.303014
H	1.541353	-2.941792	0.940423
H	-0.871302	-1.450444	-3.100574
H	-0.654872	-1.918305	1.164501
H	-2.499385	-1.066538	0.275941
H	-4.774771	0.561173	-1.691906
H	-9.270821	0.395068	-0.533108
H	-7.485945	2.958925	2.428329
H	-9.477637	2.190259	1.165572

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	1.731601
F2	C30	1.336176
F3	C31	1.334159
O4	N7	1.367269
O4	C20	1.416890
O5	C27	1.217379
O6	C29	1.217143
N7	C13	1.276858
N8	C24	1.399582
N8	H50	1.015598
N8	C27	1.343825
N9	H51	1.012642
N9	C29	1.359705
N9	C27	1.404156
C10	C13	1.485387
C10	H35	1.085334
C10	C11	1.495889
C10	C12	1.504956
C11	H37	1.081974
C11	C12	1.492954
C11	H36	1.082608
C12	H39	1.083200
C12	H38	1.081914
C13	C14	1.475437
C14	C15	1.393884
C14	C16	1.394496
C15	C17	1.385232
C15	H40	1.082089
C16	C18	1.384834
C16	H41	1.081634
C17	H42	1.081331
C17	C19	1.386017
C18	C19	1.386201
C18	H43	1.081475
C20	H44	1.094003
C20	C21	1.502218
C20	H45	1.091798
C21	C22	1.386579
C21	C23	1.393072
C22	C25	1.389579
C22	H46	1.083599
C23	H47	1.083287
C23	C26	1.380576
C24	C26	1.397572
C24	C25	1.392361
C25	H48	1.077068
C26	H49	1.083889
C28	C31	1.388595
C28	C30	1.387428
C28	C29	1.489644
C30	C32	1.378593
C31	C33	1.377832
C32	H52	1.081321
C32	C34	1.386802
C33	C34	1.387642
C33	H53	1.081384
C34	H54	1.081043

Solvation input


CPCM Dielectric	-0.04824836Eh
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	-2014.65223171	Eh
Nuclear Repulsion	3318.67077130	Eh
Electronic Energy	-5333.32300301	Eh
One Electron Energy	-9357.31900814	Eh
Two Electron Energy	4023.99600513	Eh
Potential Energy	-4022.31412865	Eh
Kinetic Energy	2007.66189694	Eh
Virial Ratio	2.00348183
Dispersion correction	-0.025715873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.28631	-24.35239	-2.06609
y	-20.81096	20.85366	0.04270
z	6.74846	-5.30506	1.44340
μ [Debye]			6.40711

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65223171	Eh
Final Single Point Energy	-2014.67794758
CPCM Dielectric	-0.04824836	Eh
Nuclear Repulsion	3318.6707713	Eh
Dispersion correction	-0.025715873	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License