Flucycloxuron_Z_CONF22_water

Title:	Flucycloxuron_Z_CONF22_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343691
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_CONF22_water
Cl	5.619783	4.857127	-0.685734
F	-5.547265	0.764387	2.396117
F	-6.228958	1.205788	-2.199584
O	3.958241	-2.923149	-0.302508
O	-3.340567	-2.889972	0.696761
O	-3.663625	0.957627	-0.789676
N	4.110555	-1.592217	-0.554204
N	-2.134898	-1.228515	-0.303171
N	-4.367877	-0.930707	0.276576
C	5.602754	-1.709514	1.367998
C	5.883143	-1.035121	2.673552
C	4.836414	-2.097095	2.603155
C	4.891848	-1.007781	0.268776
C	5.064100	0.441481	0.049205
C	6.297341	1.050801	0.274652
C	4.004432	1.226001	-0.406578
C	6.478006	2.404438	0.041861
C	4.168026	2.582299	-0.633903
C	5.407646	3.160818	-0.409011
C	3.020059	-3.482576	-1.220532
C	1.636047	-2.948499	-1.004959
C	0.820848	-3.460180	-0.002068
C	1.159762	-1.876911	-1.754109
C	-0.902379	-1.863114	-0.504051
C	-0.436243	-2.933432	0.256991
C	-0.091712	-1.341500	-1.512213
C	-3.241452	-1.766851	0.238671
C	-5.854905	0.943581	0.090458
C	-4.519429	0.340697	-0.183261
C	-6.322560	1.151909	1.379787
C	-6.658338	1.391202	-0.949383
C	-7.531504	1.758406	1.645066
C	-7.879261	1.993778	-0.735950
C	-8.306451	2.172255	0.572186
H	6.337636	-2.434577	1.032121
H	5.552287	-0.012573	2.804600
H	6.822621	-1.264648	3.158730
H	5.042627	-3.067058	3.035992
H	3.801299	-1.786797	2.670178
H	7.137289	0.465666	0.625585
H	3.032183	0.780603	-0.571780
H	7.444239	2.859287	0.211677
H	3.333469	3.179565	-0.975160
H	3.350495	-3.306466	-2.247519
H	3.060479	-4.555686	-1.032071
H	1.168108	-4.291832	0.599634
H	1.770059	-1.455407	-2.542724
H	-1.024581	-3.353055	1.057260
H	-0.446181	-0.508885	-2.108908
H	-2.237412	-0.309537	-0.722183
H	-5.171340	-1.370830	0.709394
H	-7.856516	1.906980	2.665714
H	-8.483652	2.315031	-1.573007
H	-9.260465	2.645443	0.758351

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	1.731774
F2	C30	1.335733
F3	C31	1.334821
O4	N7	1.363059
O4	C20	1.426854
O5	C27	1.216993
O6	C29	1.216858
N7	C13	1.276433
N8	H50	1.015185
N8	C27	1.344567
N8	C24	1.400775
N9	C27	1.403356
N9	H51	1.013209
N9	C29	1.360473
C10	C13	1.485296
C10	H35	1.085625
C10	C11	1.495960
C10	C12	1.504363
C11	H37	1.081989
C11	C12	1.492778
C11	H36	1.082702
C12	H39	1.082700
C12	H38	1.081989
C13	C14	1.475887
C14	C15	1.393908
C14	C16	1.395029
C15	C17	1.385339
C15	H40	1.082150
C16	C18	1.384913
C16	H41	1.082099
C17	H42	1.081356
C17	C19	1.386026
C18	C19	1.386333
C18	H43	1.081512
C20	C21	1.499066
C20	H44	1.093117
C20	H45	1.090283
C21	C23	1.391537
C21	C22	1.390021
C22	C25	1.387391
C22	H46	1.083642
C23	C26	1.382522
C23	H47	1.082609
C24	C26	1.394867
C24	C25	1.393574
C25	H48	1.078265
C26	H49	1.083947
C28	C30	1.387253
C28	C29	1.490600
C28	C31	1.388214
C30	C32	1.378317
C31	C33	1.378153
C32	C34	1.386681
C32	H52	1.081402
C33	H53	1.081275
C33	C34	1.387647
C34	H54	1.081068

Solvation input


CPCM Dielectric	-0.04833478Eh
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	-2014.65168607	Eh
Nuclear Repulsion	3322.16219130	Eh
Electronic Energy	-5336.81387737	Eh
One Electron Energy	-9364.39860957	Eh
Two Electron Energy	4027.58473220	Eh
Potential Energy	-4022.31447767	Eh
Kinetic Energy	2007.66279160	Eh
Virial Ratio	2.00348111
Dispersion correction	-0.025534832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.00408	-26.81307	-1.80899
y	-21.38339	21.85574	0.47235
z	7.87108	-7.08674	0.78434
μ [Debye]			5.15350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65168607	Eh
Final Single Point Energy	-2014.6772209
CPCM Dielectric	-0.04833478	Eh
Nuclear Repulsion	3322.1621913	Eh
Dispersion correction	-0.025534832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License