Flucycloxuron_Z_CONF350_water

Title:	Flucycloxuron_Z_CONF350_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343666
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_CONF350_water
Cl	7.411023	4.336455	0.330456
F	-6.018929	2.702885	0.049628
F	-7.200347	-1.670846	-1.093501
O	3.559489	-2.655650	0.241025
O	-3.120107	0.170347	2.563960
O	-4.556906	-0.501079	-1.258086
N	4.073027	-1.411481	0.468110
N	-2.523889	-0.689793	0.532192
N	-4.637132	0.217349	0.903588
C	5.031844	-1.755988	-1.745627
C	6.358493	-1.765262	-2.437857
C	5.884683	-2.993889	-1.734312
C	4.816484	-0.998255	-0.484963
C	5.453450	0.316370	-0.276376
C	5.696911	1.161202	-1.358619
C	5.820788	0.745397	0.999422
C	6.288856	2.400819	-1.178609
C	6.420481	1.978383	1.193194
C	6.650362	2.798028	0.098798
C	2.639643	-3.006295	1.264719
C	1.302217	-2.348755	1.088358
C	0.558534	-2.558658	-0.071537
C	0.761571	-1.531104	2.069139
C	-1.241634	-1.193836	0.783578
C	-0.690826	-1.992605	-0.223692
C	-0.495577	-0.953401	1.934379
C	-3.363517	-0.101592	1.403353
C	-6.559139	0.498561	-0.512214
C	-5.154080	0.030211	-0.340184
C	-6.943995	1.820649	-0.339210
C	-7.539453	-0.389786	-0.935274
C	-8.231128	2.256939	-0.571469
C	-8.841783	-0.004437	-1.166926
C	-9.175399	1.329944	-0.985235
H	4.154510	-1.802578	-2.384008
H	7.174390	-1.213519	-1.987923
H	6.356479	-1.752137	-3.519875
H	5.547307	-3.837674	-2.321857
H	6.375409	-3.260873	-0.806832
H	5.419488	0.858670	-2.359691
H	5.656542	0.101979	1.853306
H	6.467078	3.045236	-2.028597
H	6.713550	2.289071	2.186887
H	2.544493	-4.090606	1.187462
H	3.057141	-2.778355	2.248699
H	0.950862	-3.184778	-0.864074
H	1.325792	-1.336620	2.973450
H	-1.258359	-2.181262	-1.127930
H	-0.867296	-0.324451	2.726127
H	-2.895959	-0.876338	-0.393785
H	-5.239495	0.632211	1.604152
H	-8.486519	3.298703	-0.434188
H	-9.577595	-0.731268	-1.482548
H	-10.190636	1.652809	-1.168927

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	1.731770
F2	C30	1.336145
F3	C31	1.334595
O4	N7	1.365007
O4	C20	1.420218
O5	C27	1.216638
O6	C29	1.217140
N7	C13	1.277432
N8	H50	1.015218
N8	C24	1.400511
N8	C27	1.345317
N9	C29	1.359862
N9	C27	1.404843
N9	H51	1.012789
C10	C12	1.503283
C10	H35	1.086009
C10	C11	1.496418
C10	C13	1.486544
C11	H36	1.082843
C11	C12	1.492982
C11	H37	1.082099
C12	H39	1.082733
C12	H38	1.082130
C13	C14	1.475626
C14	C15	1.394369
C14	C16	1.395228
C15	C17	1.385443
C15	H40	1.081959
C16	C18	1.384714
C16	H41	1.081703
C17	C19	1.385724
C17	H42	1.081442
C18	C19	1.386494
C18	H43	1.081592
C20	C21	1.500723
C20	H45	1.092922
C20	H44	1.091216
C21	C23	1.386644
C21	C22	1.393729
C22	C25	1.380024
C22	H46	1.083542
C23	C26	1.390080
C23	H47	1.083489
C24	C26	1.392391
C24	C25	1.398576
C25	H48	1.084127
C26	H49	1.077320
C28	C29	1.491019
C28	C30	1.387790
C28	C31	1.388940
C30	C32	1.378769
C31	C33	1.377759
C32	H52	1.081362
C32	C34	1.386423
C33	C34	1.387402
C33	H53	1.081351
C34	H54	1.081060

Solvation input


CPCM Dielectric	-0.04863115Eh
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	-2014.65233302	Eh
Nuclear Repulsion	3254.16179879	Eh
Electronic Energy	-5268.81413181	Eh
One Electron Energy	-9228.50001763	Eh
Two Electron Energy	3959.68588582	Eh
Potential Energy	-4022.29160519	Eh
Kinetic Energy	2007.63927217	Eh
Virial Ratio	2.00349319
Dispersion correction	-0.024572791	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.29463	-26.66768	-2.37305
y	-21.63673	21.25328	-0.38346
z	-4.99764	3.73284	-1.26481
μ [Debye]			6.90422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65233302	Eh
Final Single Point Energy	-2014.67690581
CPCM Dielectric	-0.04863115	Eh
Nuclear Repulsion	3254.16179879	Eh
Dispersion correction	-0.024572791	Eh

Report data

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