Flucycloxuron_Z_CONF338_water

Title:	Flucycloxuron_Z_CONF338_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343672
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_CONF338_water
Cl	5.538838	4.740724	1.174625
F	-5.318431	2.739887	1.087061
F	-6.980043	-1.012063	-1.157067
O	3.853730	-2.974129	0.077332
O	-2.617492	-1.231454	-2.268556
O	-4.311404	0.043847	1.285023
N	4.007542	-1.674872	0.462820
N	-2.266438	-1.190576	-0.010528
N	-4.161292	-0.237764	-0.971275
C	5.525529	-1.619950	-1.440931
C	6.950899	-1.288731	-1.754469
C	6.605411	-2.643441	-1.230202
C	4.834276	-1.029303	-0.265529
C	5.037004	0.385539	0.103243
C	5.375783	1.325198	-0.869162
C	4.858307	0.822882	1.416881
C	5.525468	2.665259	-0.548881
C	5.010493	2.157041	1.751989
C	5.342881	3.070320	0.762889
C	2.837393	-3.592637	0.853902
C	1.484284	-2.994081	0.604935
C	0.959034	-2.925656	-0.680313
C	0.730453	-2.468173	1.646372
C	-1.020558	-1.816247	0.117109
C	-0.274847	-2.348053	-0.936412
C	-0.506163	-1.894370	1.411371
C	-2.951130	-0.929604	-1.137654
C	-6.092446	0.844202	-0.043331
C	-4.777491	0.176266	0.168275
C	-6.322555	2.116313	0.467424
C	-7.157442	0.225971	-0.685719
C	-7.532665	2.761738	0.334588
C	-8.388546	0.828140	-0.835269
C	-8.563304	2.103683	-0.320708
H	4.873825	-1.798549	-2.291301
H	7.475776	-0.613757	-1.090081
H	7.221723	-1.187880	-2.797192
H	6.631345	-3.489240	-1.904600
H	6.890725	-2.873661	-0.211565
H	5.516013	1.020258	-1.897460
H	4.607320	0.114996	2.194891
H	5.781358	3.380406	-1.318543
H	4.876802	2.476737	2.776460
H	2.867207	-4.640393	0.550258
H	3.085703	-3.546968	1.918166
H	1.519504	-3.328696	-1.515536
H	1.112918	-2.500802	2.659290
H	-0.633144	-2.320447	-1.951525
H	-1.073645	-1.489342	2.240694
H	-2.682509	-0.855917	0.853481
H	-4.617580	-0.034009	-1.852072
H	-7.665941	3.757573	0.734400
H	-9.193018	0.308189	-1.337108
H	-9.520502	2.593895	-0.430547

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	1.731524
F2	C30	1.334563
F3	C31	1.336551
O4	N7	1.363938
O4	C20	1.420758
O5	C27	1.217114
O6	C29	1.217332
N7	C13	1.277005
N8	H50	1.015689
N8	C24	1.399990
N8	C27	1.344367
N9	H51	1.012679
N9	C29	1.360035
N9	C27	1.403858
C10	C13	1.486023
C10	C12	1.502693
C10	H35	1.086161
C10	C11	1.496560
C11	C12	1.493137
C11	H37	1.082029
C11	H36	1.082819
C12	H39	1.082602
C12	H38	1.082063
C13	C14	1.476099
C14	C15	1.394024
C14	C16	1.396011
C15	C17	1.385911
C15	H40	1.081688
C16	H41	1.081386
C16	C18	1.383994
C17	C19	1.384974
C17	H42	1.081339
C18	C19	1.386679
C18	H43	1.081490
C20	C21	1.500386
C20	H45	1.093801
C20	H44	1.091275
C21	C23	1.389040
C21	C22	1.390119
C22	C25	1.386245
C22	H46	1.083589
C23	C26	1.383363
C23	H47	1.083211
C24	C26	1.394926
C24	C25	1.395997
C25	H48	1.076844
C26	H49	1.083448
C28	C30	1.389995
C28	C29	1.489974
C28	C31	1.388916
C30	C32	1.377892
C31	C33	1.378619
C32	H52	1.081342
C32	C34	1.387323
C33	C34	1.386479
C33	H53	1.081373
C34	H54	1.081018

Solvation input


CPCM Dielectric	-0.04850233Eh
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	-2014.65203474	Eh
Nuclear Repulsion	3301.39828465	Eh
Electronic Energy	-5316.05031939	Eh
One Electron Energy	-9323.20039485	Eh
Two Electron Energy	4007.15007546	Eh
Potential Energy	-4022.30552693	Eh
Kinetic Energy	2007.65349219	Eh
Virial Ratio	2.00348593
Dispersion correction	-0.024822909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.40283	-31.26080	-1.85797
y	-22.23221	22.52336	0.29114
z	-5.92569	5.48542	-0.44027
μ [Debye]			4.90946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65203474	Eh
Final Single Point Energy	-2014.67685765
CPCM Dielectric	-0.04850233	Eh
Nuclear Repulsion	3301.39828465	Eh
Dispersion correction	-0.024822909	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License