Flucycloxuron_Z_CONF357_water

Title:	Flucycloxuron_Z_CONF357_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343662
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_CONF357_water
Cl	7.635187	4.175192	-0.997530
F	-6.052376	2.130774	1.956182
F	-7.286660	-1.077509	-1.208986
O	3.553367	-2.565966	0.199935
O	-3.116273	-0.104017	-2.595368
O	-4.583175	-0.276624	1.273436
N	4.121970	-1.396444	-0.217990
N	-2.558735	-0.756964	-0.477079
N	-4.638729	0.170286	-0.960920
C	4.874638	-1.307269	2.097855
C	5.690995	-2.528138	2.414927
C	6.127954	-1.187178	2.905689
C	4.799059	-0.816807	0.697184
C	5.504835	0.410560	0.282043
C	5.997005	0.545463	-1.016605
C	5.684059	1.465189	1.176121
C	6.649706	1.698838	-1.416420
C	6.328609	2.628679	0.787337
C	6.809734	2.733633	-0.508039
C	2.656841	-3.060272	-0.779328
C	1.311594	-2.391838	-0.727521
C	0.630681	-2.062544	-1.890380
C	0.684124	-2.138716	0.490315
C	-1.266616	-1.271971	-0.642744
C	-0.645913	-1.513359	-1.865600
C	-0.579848	-1.584719	0.533415
C	-3.373318	-0.241407	-1.413608
C	-6.613457	0.512642	0.367756
C	-5.185041	0.092580	0.281743
C	-7.002700	1.501440	1.262620
C	-7.624126	-0.109603	-0.352551
C	-8.318658	1.870561	1.437687
C	-8.955799	0.213835	-0.200933
C	-9.292098	1.211512	0.700812
H	3.938634	-1.220048	2.641970
H	6.259692	-2.977523	1.610887
H	5.277894	-3.236107	3.121260
H	6.023114	-0.959783	3.958330
H	6.997141	-0.741647	2.438591
H	5.887769	-0.266324	-1.722629
H	5.311278	1.390627	2.189169
H	7.037111	1.782155	-2.422699
H	6.453934	3.440789	1.490286
H	3.093234	-2.977056	-1.778394
H	2.556899	-4.124029	-0.553311
H	1.097113	-2.240984	-2.852099
H	1.179622	-2.380498	1.422481
H	-1.133178	-1.288186	-2.799775
H	-1.049353	-1.399614	1.492402
H	-2.910854	-0.754564	0.475055
H	-5.215741	0.548510	-1.702053
H	-8.575588	2.655436	2.135605
H	-9.711238	-0.307452	-0.772675
H	-10.330696	1.481420	0.831264

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	1.731781
F2	C30	1.334243
F3	C31	1.335742
O4	N7	1.365925
O4	C20	1.416705
O5	C27	1.217171
O6	C29	1.217378
N7	C13	1.277487
N8	C27	1.344035
N8	C24	1.400803
N8	H50	1.015161
N9	C27	1.405590
N9	C29	1.359671
N9	H51	1.012558
C10	C13	1.485983
C10	C11	1.502496
C10	H35	1.086173
C10	C12	1.495934
C11	H36	1.082517
C11	C12	1.493303
C11	H37	1.082025
C12	H38	1.082013
C12	H39	1.082665
C13	C14	1.475429
C14	C16	1.394180
C14	C15	1.395320
C15	C17	1.384249
C15	H40	1.081388
C16	C18	1.385751
C16	H41	1.082031
C17	C19	1.386206
C17	H42	1.081491
C18	H43	1.081372
C18	C19	1.385819
C20	H44	1.093388
C20	C21	1.503056
C20	H45	1.092086
C21	C22	1.387198
C21	C23	1.393167
C22	C25	1.389932
C22	H46	1.083653
C23	H47	1.083010
C23	C26	1.380723
C24	C26	1.397430
C24	C25	1.392450
C25	H48	1.077410
C26	H49	1.083677
C28	C30	1.389249
C28	C29	1.491383
C28	C31	1.388338
C30	C32	1.377913
C31	C33	1.378751
C32	H52	1.081264
C32	C34	1.387413
C33	C34	1.386218
C33	H53	1.081350
C34	H54	1.080997

Solvation input


CPCM Dielectric	-0.04868974Eh
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	-2014.65190809	Eh
Nuclear Repulsion	3250.69581987	Eh
Electronic Energy	-5265.34772796	Eh
One Electron Energy	-9221.48455048	Eh
Two Electron Energy	3956.13682252	Eh
Potential Energy	-4022.29020180	Eh
Kinetic Energy	2007.63829370	Eh
Virial Ratio	2.00349347
Dispersion correction	-0.024659651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.20357	-25.64175	-2.43819
y	-19.86815	19.62103	-0.24712
z	9.17566	-7.80775	1.36791
μ [Debye]			7.13381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65190809	Eh
Final Single Point Energy	-2014.67656775
CPCM Dielectric	-0.04868974	Eh
Nuclear Repulsion	3250.69581987	Eh
Dispersion correction	-0.024659651	Eh

Report data

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