Flucycloxuron_E_CONF329_water

Title:	Flucycloxuron_E_CONF329_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343864
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_CONF329_water
Cl	-3.002128	-5.435691	0.136439
F	5.139156	1.346983	-1.816129
F	5.686323	-0.450100	2.461924
O	-5.094377	0.632292	0.628539
O	1.874726	3.483436	0.601845
O	3.230870	-0.420242	0.842648
N	-4.901606	1.057915	-0.675895
N	1.151699	1.332847	0.876208
N	3.403225	1.833535	0.551081
C	-4.106771	0.536677	-2.838124
C	-4.226543	1.948612	-3.315553
C	-2.871148	1.375892	-3.074993
C	-4.428145	0.157800	-1.444529
C	-4.104423	-1.230475	-1.045306
C	-2.813700	-1.708846	-1.257337
C	-5.052587	-2.075373	-0.474531
C	-2.464025	-2.998421	-0.889346
C	-4.720643	-3.372346	-0.117489
C	-3.424701	-3.819938	-0.321520
C	-4.514871	1.585380	1.508028
C	-3.017084	1.578099	1.393193
C	-2.313423	2.692956	0.963390
C	-2.301068	0.408204	1.638645
C	-0.229245	1.496944	1.041093
C	-0.934271	2.671177	0.789067
C	-0.932421	0.365450	1.465975
C	2.079734	2.286302	0.679966
C	5.361274	0.459855	0.335027
C	3.897350	0.567699	0.596537
C	5.933434	0.830436	-0.873855
C	6.206867	-0.099529	1.283942
C	7.274806	0.662468	-1.144371
C	7.555092	-0.278922	1.063810
C	8.079230	0.106112	-0.161600
H	-4.287726	-0.247299	-3.564147
H	-4.598419	2.691550	-2.623869
H	-4.545044	2.088528	-4.340102
H	-2.251391	1.122703	-3.925017
H	-2.326980	1.710760	-2.200014
H	-2.061720	-1.068026	-1.699257
H	-6.067967	-1.735927	-0.319604
H	-1.454449	-3.352612	-1.046311
H	-5.467408	-4.021980	0.318004
H	-4.913331	2.586247	1.313038
H	-4.840418	1.281078	2.504236
H	-2.847635	3.609917	0.744814
H	-2.815980	-0.487837	1.964129
H	-0.440937	3.563844	0.442170
H	-0.396582	-0.556332	1.660385
H	1.497515	0.382800	0.970593
H	4.062346	2.586479	0.393122
H	7.678738	0.955752	-2.103521
H	8.181162	-0.707788	1.834155
H	9.134005	-0.031512	-0.353968

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	1.731748
F2	C30	1.336255
F3	C31	1.334731
O4	C20	1.420459
O4	N7	1.385591
O5	C27	1.217071
O6	C29	1.216879
N7	C13	1.274822
N8	C27	1.344930
N8	C24	1.400400
N8	H50	1.015424
N9	C29	1.359620
N9	C27	1.404720
N9	H51	1.013073
C10	C11	1.495274
C10	C12	1.512334
C10	H35	1.083731
C10	C13	1.479505
C11	C12	1.490964
C11	H37	1.081998
C11	H36	1.081053
C12	H38	1.082009
C12	H39	1.083441
C13	C14	1.480366
C14	C15	1.392753
C14	C16	1.392355
C15	C17	1.385891
C15	H40	1.082320
C16	C18	1.385570
C16	H41	1.081768
C17	C19	1.385718
C17	H42	1.081357
C18	C19	1.386158
C18	H43	1.081359
C20	C21	1.502200
C20	H44	1.094772
C20	H45	1.091334
C21	C22	1.386642
C21	C23	1.393406
C22	H46	1.083501
C22	C25	1.390296
C23	H47	1.083496
C23	C26	1.380158
C24	C25	1.392624
C24	C26	1.398306
C25	H48	1.077298
C26	H49	1.083790
C28	C29	1.491003
C28	C31	1.388660
C28	C30	1.387838
C30	C32	1.378648
C31	C33	1.377806
C32	H52	1.081270
C32	C34	1.386531
C33	H53	1.081352
C33	C34	1.387300
C34	H54	1.080970

Solvation input


CPCM Dielectric	-0.04763797Eh
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	-2014.64823234	Eh
Nuclear Repulsion	3470.35114966	Eh
Electronic Energy	-5484.99938200	Eh
One Electron Energy	-9660.38904592	Eh
Two Electron Energy	4175.38966391	Eh
Potential Energy	-4022.28948449	Eh
Kinetic Energy	2007.64125215	Eh
Virial Ratio	2.00349016
Dispersion correction	-0.028919823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.69402	26.56536	2.87134
y	16.17911	-16.43725	-0.25813
z	-10.16547	9.19013	-0.97534
μ [Debye]			7.73580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.64823234	Eh
Final Single Point Energy	-2014.67715216
CPCM Dielectric	-0.04763797	Eh
Nuclear Repulsion	3470.35114966	Eh
Dispersion correction	-0.028919823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License