Flucycloxuron_Z_CONF497_water

Title:	Flucycloxuron_Z_CONF497_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343655
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_CONF497_water
Cl	11.046388	-0.259372	-0.577560
F	-7.659210	-2.246860	0.486741
F	-7.490134	2.360575	-0.265229
O	3.078021	-0.000289	-0.461182
O	-3.410513	-1.207969	1.811225
O	-5.648901	0.376009	-1.286046
N	4.411432	-0.099396	-0.717209
N	-3.227576	-0.349367	-0.298666
N	-5.282797	-0.501557	0.784643
C	4.595839	0.670893	1.589772
C	5.200900	1.811826	2.346876
C	3.859179	1.973424	1.710881
C	5.140471	0.246113	0.273327
C	6.597390	0.151760	0.057399
C	7.450180	-0.106129	1.129796
C	7.152134	0.284939	-1.216731
C	8.816483	-0.239671	0.941294
C	8.515808	0.161312	-1.418541
C	9.339101	-0.103729	-0.334358
C	2.329764	-0.450640	-1.583391
C	0.880118	-0.419986	-1.207894
C	0.428781	-0.997174	-0.025593
C	-0.060046	0.161983	-2.049811
C	-1.848980	-0.410666	-0.532492
C	-0.913438	-0.996456	0.321329
C	-1.404293	0.161650	-1.724336
C	-3.895799	-0.718236	0.808304
C	-7.519914	0.057299	0.118482
C	-6.067995	-0.009866	-0.210605
C	-8.273834	-1.060880	0.446664
C	-8.193353	1.269792	0.045516
C	-9.626182	-0.995399	0.707291
C	-9.541209	1.387213	0.306256
C	-10.250067	0.241134	0.636799
H	4.201339	-0.146510	2.186652
H	6.034756	2.336229	1.896986
H	5.259426	1.722644	3.423632
H	2.979610	1.993332	2.340875
H	3.793852	2.602204	0.832105
H	7.052131	-0.217657	2.129403
H	6.516756	0.501498	-2.064578
H	9.461698	-0.448152	1.783638
H	8.929093	0.277035	-2.411261
H	2.513033	0.188745	-2.452017
H	2.637278	-1.467292	-1.848284
H	1.129909	-1.467581	0.652734
H	0.256903	0.625704	-2.975841
H	-1.208370	-1.459660	1.247778
H	-2.116699	0.620230	-2.399612
H	-3.783756	0.062118	-1.042354
H	-5.733216	-0.759455	1.654257
H	-10.178622	-1.891387	0.955110
H	-10.025753	2.352516	0.253815
H	-11.309016	0.313391	0.841763

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	1.731531
F2	C30	1.336382
F3	C31	1.334499
O4	N7	1.361381
O4	C20	1.421991
O5	C27	1.217042
O6	C29	1.217010
N7	C13	1.277512
N8	C24	1.399628
N8	C27	1.344607
N8	H50	1.015740
N9	C29	1.359711
N9	C27	1.404020
N9	H51	1.012728
C10	C11	1.497008
C10	C12	1.501307
C10	C13	1.486637
C10	H35	1.086298
C11	H36	1.082920
C11	H37	1.082027
C11	C12	1.493593
C12	H38	1.082095
C12	H39	1.082534
C13	C14	1.475852
C14	C15	1.394200
C14	C16	1.396025
C15	C17	1.385695
C15	H40	1.081710
C16	C18	1.384058
C16	H41	1.081410
C17	H42	1.081346
C17	C19	1.385243
C18	H43	1.081522
C18	C19	1.386907
C20	C21	1.497802
C20	H45	1.094676
C20	H44	1.094035
C21	C22	1.390930
C21	C23	1.389756
C22	C25	1.386329
C22	H46	1.083047
C23	C26	1.383089
C23	H47	1.083063
C24	C25	1.395492
C24	C26	1.394914
C25	H48	1.076964
C26	H49	1.083428
C28	C29	1.490261
C28	C31	1.388878
C28	C30	1.387956
C30	C32	1.378789
C31	C33	1.377857
C32	H52	1.081387
C32	C34	1.386800
C33	H53	1.081362
C33	C34	1.387529
C34	H54	1.081020

Solvation input


CPCM Dielectric	-0.04761048Eh
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	-2014.65168476	Eh
Nuclear Repulsion	3181.80382774	Eh
Electronic Energy	-5196.45551250	Eh
One Electron Energy	-9083.39824416	Eh
Two Electron Energy	3886.94273166	Eh
Potential Energy	-4022.29920931	Eh
Kinetic Energy	2007.64752455	Eh
Virial Ratio	2.00348874
Dispersion correction	-0.024145915	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	14.50061	-17.66499	-3.16438
y	5.70561	-5.14904	0.55657
z	5.25827	-4.61582	0.64245
μ [Debye]			8.32833

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65168476	Eh
Final Single Point Energy	-2014.67583068
CPCM Dielectric	-0.04761048	Eh
Nuclear Repulsion	3181.80382774	Eh
Dispersion correction	-0.024145915	Eh

Report data

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