Flucycloxuron_E_CONF162_water

Title:	Flucycloxuron_E_CONF162_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343932
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_CONF162_water
Cl	-6.221695	-0.108431	-5.851171
F	6.088573	-1.017368	-0.372698
F	6.342050	1.001380	3.828242
O	-4.281800	0.893386	0.212329
O	2.803892	2.103861	-0.651103
O	3.982674	-0.188799	2.583613
N	-4.144189	-0.405245	0.630811
N	1.995838	0.992001	1.175990
N	4.268758	1.048201	0.690927
C	-4.497757	-2.694799	0.161427
C	-3.856360	-3.149447	1.438532
C	-5.341050	-3.133649	1.336328
C	-4.490095	-1.268101	-0.240232
C	-4.915256	-0.956036	-1.623965
C	-6.128056	-1.445939	-2.099823
C	-4.103407	-0.214566	-2.480262
C	-6.541302	-1.185437	-3.397538
C	-4.496303	0.038246	-3.783696
C	-5.719235	-0.441350	-4.227796
C	-3.654594	1.763841	1.143970
C	-2.163814	1.603865	1.148557
C	-1.506644	1.004424	2.216410
C	-1.404323	1.999760	0.053578
C	0.620030	1.232465	1.097604
C	-0.135633	0.824226	2.197400
C	-0.029648	1.823484	0.013454
C	2.961148	1.425401	0.346898
C	6.170397	0.008895	1.722464
C	4.703464	0.267538	1.715375
C	6.816172	-0.649287	0.685939
C	6.940622	0.357979	2.823420
C	8.160700	-0.951500	0.720238
C	8.289978	0.088843	2.899236
C	8.890130	-0.572822	1.837249
H	-4.456420	-3.384411	-0.672539
H	-3.375996	-2.401608	2.054883
H	-3.351975	-4.106329	1.414011
H	-5.868010	-4.074939	1.251128
H	-5.878638	-2.358399	1.867235
H	-6.768473	-2.032164	-1.452765
H	-3.143433	0.154569	-2.144133
H	-7.491689	-1.561190	-3.750781
H	-3.853525	0.605864	-4.442608
H	-3.940636	2.764609	0.817327
H	-4.062500	1.607084	2.146710
H	-2.070550	0.674155	3.080183
H	-1.888945	2.464004	-0.797498
H	0.354322	0.355910	3.043119
H	0.510671	2.145278	-0.861022
H	2.307236	0.465540	1.986724
H	4.963868	1.409135	0.049077
H	8.624700	-1.474599	-0.104604
H	8.859294	0.389625	3.768019
H	9.946366	-0.798591	1.881912

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	1.731660
F2	C30	1.336262
F3	C31	1.334886
O4	C20	1.420927
O4	N7	1.371316
O5	C27	1.216981
O6	C29	1.217218
N7	C13	1.273926
N8	H50	1.015588
N8	C24	1.398862
N8	C27	1.344267
N9	C27	1.403738
N9	H51	1.012632
N9	C29	1.359374
C10	C11	1.499697
C10	C12	1.511332
C10	C13	1.482179
C10	H35	1.082946
C11	H36	1.081620
C11	H37	1.081956
C11	C12	1.488287
C12	H39	1.082532
C12	H38	1.082115
C13	C14	1.480832
C14	C16	1.393600
C14	C15	1.391880
C15	C17	1.386614
C15	H40	1.082810
C16	H41	1.082032
C16	C18	1.384638
C17	H42	1.081298
C17	C19	1.385203
C18	C19	1.386651
C18	H43	1.081443
C20	C21	1.499346
C20	H45	1.093822
C20	H44	1.090895
C21	C22	1.389788
C21	C23	1.390158
C22	C25	1.382933
C22	H46	1.083130
C23	H47	1.083841
C23	C26	1.386512
C24	C25	1.395434
C24	C26	1.395266
C25	H48	1.083797
C26	H49	1.077128
C28	C30	1.387304
C28	C29	1.489577
C28	C31	1.388240
C30	C32	1.378501
C31	C33	1.378022
C32	C34	1.386787
C32	H52	1.081338
C33	C34	1.387732
C33	H53	1.081376
C34	H54	1.081018

Solvation input


CPCM Dielectric	-0.04793257Eh
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	-2014.65115561	Eh
Nuclear Repulsion	3307.74757473	Eh
Electronic Energy	-5322.39873034	Eh
One Electron Energy	-9335.65618570	Eh
Two Electron Energy	4013.25745536	Eh
Potential Energy	-4022.31674538	Eh
Kinetic Energy	2007.66558977	Eh
Virial Ratio	2.00347945
Dispersion correction	-0.025398381	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.40941	24.86614	2.45673
y	-8.49968	7.31363	-1.18605
z	13.09785	-12.14162	0.95623
μ [Debye]			7.34778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65115561	Eh
Final Single Point Energy	-2014.67655399
CPCM Dielectric	-0.04793257	Eh
Nuclear Repulsion	3307.74757473	Eh
Dispersion correction	-0.025398381	Eh

Report data

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