Flucycloxuron_E_CONF266_water

Title:	Flucycloxuron_E_CONF266_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343905
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_CONF266_water
Cl	-1.120613	0.443159	-4.723763
F	5.704632	1.651331	0.180214
F	4.465816	-2.335809	2.263680
O	-5.279880	1.055457	0.183967
O	1.319734	0.939838	-1.220142
O	3.095237	0.209979	2.443041
N	-5.261604	-0.252824	0.655041
N	0.921044	0.997511	1.026794
N	3.001411	0.392792	0.172212
C	-4.428471	-2.450394	0.405437
C	-3.635733	-2.760129	1.654959
C	-5.113596	-2.946076	1.639789
C	-4.535310	-1.041197	-0.038166
C	-3.728054	-0.666823	-1.221035
C	-4.256528	0.038541	-2.300149
C	-2.387068	-1.043029	-1.253777
C	-3.460649	0.374034	-3.383040
C	-1.575820	-0.698436	-2.322996
C	-2.122930	0.010462	-3.379680
C	-4.700303	1.924325	1.150941
C	-3.207374	1.773648	1.168045
C	-2.574982	0.994672	2.128906
C	-2.432567	2.324615	0.151457
C	-0.453458	1.282658	1.024620
C	-1.213964	0.747121	2.060401
C	-1.067826	2.099801	0.076917
C	1.680455	0.800782	-0.065470
C	5.037135	-0.331728	1.216305
C	3.624970	0.125085	1.351009
C	6.036443	0.445174	0.649479
C	5.413654	-1.568390	1.722381
C	7.348936	0.029311	0.575392
C	6.708507	-2.034688	1.659388
C	7.672550	-1.220285	1.082498
H	-4.311305	-3.157453	-0.407265
H	-3.234562	-1.917797	2.204457
H	-2.997296	-3.633395	1.634591
H	-5.499808	-3.956152	1.605751
H	-5.722908	-2.249409	2.198329
H	-5.300937	0.316167	-2.319179
H	-1.955673	-1.594453	-0.428321
H	-3.884274	0.914906	-4.218184
H	-0.533833	-0.985637	-2.329176
H	-4.993299	2.928512	0.841598
H	-5.126906	1.732865	2.140664
H	-3.151472	0.560417	2.936659
H	-2.900204	2.946862	-0.602399
H	-0.739437	0.123553	2.808438
H	-0.498169	2.566680	-0.711823
H	1.327966	0.734593	1.918721
H	3.526730	0.240234	-0.680094
H	8.100564	0.669294	0.134178
H	6.957329	-3.011180	2.051704
H	8.695314	-1.566038	1.028400

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	1.731596
F2	C30	1.336085
F3	C31	1.334291
O4	C20	1.423334
O4	N7	1.390627
O5	C27	1.217671
O6	C29	1.216700
N7	C13	1.276546
N8	H50	1.015010
N8	C24	1.403770
N8	C27	1.344785
N9	C27	1.402809
N9	C29	1.360167
N9	H51	1.012748
C10	C13	1.481227
C10	H35	1.083580
C10	C11	1.511845
C10	C12	1.496236
C11	H36	1.082779
C11	H37	1.081947
C11	C12	1.489592
C12	H39	1.081006
C12	H38	1.081930
C13	C14	1.480202
C14	C16	1.393143
C14	C15	1.393309
C15	C17	1.385147
C15	H40	1.080846
C16	C18	1.385676
C16	H41	1.082381
C17	C19	1.386250
C17	H42	1.081419
C18	H43	1.080861
C18	C19	1.385080
C20	C21	1.500611
C20	H44	1.090840
C20	H45	1.094623
C21	C22	1.389236
C21	C23	1.391884
C22	H46	1.083228
C22	C25	1.385043
C23	H47	1.083593
C23	C26	1.385141
C24	C25	1.392125
C24	C26	1.394027
C25	H48	1.083315
C26	H49	1.079164
C28	C29	1.490313
C28	C31	1.388241
C28	C30	1.386898
C30	C32	1.378793
C31	C33	1.377696
C32	C34	1.386857
C32	H52	1.081292
C33	H53	1.081370
C33	C34	1.387600
C34	H54	1.080980

Solvation input


CPCM Dielectric	-0.05052633Eh
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	-2014.64697431	Eh
Nuclear Repulsion	3587.75128809	Eh
Electronic Energy	-5602.39826239	Eh
One Electron Energy	-9895.95685154	Eh
Two Electron Energy	4293.55858915	Eh
Potential Energy	-4022.30511267	Eh
Kinetic Energy	2007.65813836	Eh
Virial Ratio	2.00348109
Dispersion correction	-0.032168194	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-29.12711	31.94262	2.81551
y	-7.74325	6.28608	-1.45717
z	13.10007	-12.30200	0.79807
μ [Debye]			8.30952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64697431	Eh
Final Single Point Energy	-2014.6791425
CPCM Dielectric	-0.05052633	Eh
Nuclear Repulsion	3587.75128809	Eh
Dispersion correction	-0.032168194	Eh

Report data

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