Flucycloxuron_E_CONF273_water

Title:	Flucycloxuron_E_CONF273_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343900
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_CONF273_water
Cl	-5.899143	-4.938133	2.000841
F	6.854134	2.814057	1.490948
F	6.002086	-1.142858	-0.825193
O	-4.254724	0.973055	0.520335
O	2.507315	1.874920	-1.931379
O	4.416401	0.960267	1.635748
N	-4.381652	1.006473	-0.846705
N	2.098334	1.488973	0.282736
N	4.249882	1.371225	-0.602220
C	-5.024604	-0.130758	-2.791464
C	-4.776782	-1.397319	-3.566852
C	-6.169363	-0.902885	-3.393417
C	-4.819910	-0.088003	-1.331731
C	-5.101232	-1.288090	-0.507264
C	-6.380721	-1.542357	-0.027032
C	-4.068626	-2.166616	-0.195302
C	-6.633745	-2.665434	0.746908
C	-4.307617	-3.293140	0.575090
C	-5.591997	-3.530550	1.039374
C	-3.533115	2.113273	0.971920
C	-2.054295	1.972377	0.763224
C	-1.253378	1.383700	1.737763
C	-1.444285	2.392756	-0.412413
C	0.709839	1.655816	0.360699
C	0.106242	1.228352	1.544672
C	-0.081067	2.243381	-0.625570
C	2.879839	1.601623	-0.805632
C	6.387758	0.845372	0.332022
C	4.924202	1.057332	0.535151
C	7.314221	1.736109	0.851422
C	6.882519	-0.265190	-0.333361
C	8.673431	1.557336	0.711857
C	8.232954	-0.495882	-0.487689
C	9.121818	0.430128	0.038569
H	-4.760984	0.794421	-3.289519
H	-4.478230	-2.282444	-3.019452
H	-4.304003	-1.289076	-4.533878
H	-6.668029	-0.447632	-4.238774
H	-6.826411	-1.451303	-2.730762
H	-7.192548	-0.863759	-0.255061
H	-3.067137	-1.977536	-0.560178
H	-7.632255	-2.856915	1.115452
H	-3.499762	-3.972816	0.808936
H	-3.913924	3.014142	0.483934
H	-3.761385	2.185206	2.036070
H	-1.693818	1.047550	2.668749
H	-2.038036	2.863063	-1.186313
H	0.710746	0.775741	2.321976
H	0.342310	2.603031	-1.548543
H	2.558916	1.218027	1.145674
H	4.793283	1.451643	-1.453663
H	9.364880	2.281923	1.119554
H	8.581584	-1.378181	-1.006538
H	10.184673	0.270800	-0.077476

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	1.732064
F2	C30	1.335157
F3	C31	1.336923
O4	N7	1.373327
O4	C20	1.422936
O5	C27	1.216870
O6	C29	1.215976
N7	C13	1.274833
N8	C24	1.400655
N8	C27	1.344613
N8	H50	1.014992
N9	C29	1.358988
N9	C27	1.404093
N9	H51	1.013265
C10	C13	1.474635
C10	C12	1.506320
C10	H35	1.083287
C10	C11	1.505596
C11	H37	1.081839
C11	H36	1.082694
C11	C12	1.487893
C12	H38	1.081920
C12	H39	1.082398
C13	C14	1.482935
C14	C15	1.390096
C14	C16	1.391188
C15	C17	1.387194
C15	H40	1.082384
C16	H41	1.082528
C16	C18	1.385524
C17	C19	1.385352
C17	H42	1.081440
C18	C19	1.386202
C18	H43	1.081329
C20	H45	1.090732
C20	C21	1.500105
C20	H44	1.093028
C21	C22	1.392025
C21	C23	1.389587
C22	H46	1.083383
C22	C25	1.382022
C23	C26	1.387844
C23	H47	1.082890
C24	C26	1.394092
C24	C25	1.396011
C25	H48	1.083736
C26	H49	1.077254
C28	C29	1.492710
C28	C31	1.385955
C28	C30	1.386190
C30	C32	1.378002
C31	C33	1.378663
C32	H52	1.081363
C32	C34	1.387431
C33	C34	1.387271
C33	H53	1.081295
C34	H54	1.080978

Solvation input


CPCM Dielectric	-0.04939326Eh
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	-2014.65179758	Eh
Nuclear Repulsion	3302.98860443	Eh
Electronic Energy	-5317.64040200	Eh
One Electron Energy	-9326.11351410	Eh
Two Electron Energy	4008.47311210	Eh
Potential Energy	-4022.30872967	Eh
Kinetic Energy	2007.65693210	Eh
Virial Ratio	2.00348409
Dispersion correction	-0.025404021	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-26.11645	28.41044	2.29399
y	6.91659	-7.17527	-0.25869
z	-14.98590	14.36304	-0.62286
μ [Debye]			6.07764

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65179758	Eh
Final Single Point Energy	-2014.6772016
CPCM Dielectric	-0.04939326	Eh
Nuclear Repulsion	3302.98860443	Eh
Dispersion correction	-0.025404021	Eh

Report data

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