Flucycloxuron_E_CONF354_water

Title:	Flucycloxuron_E_CONF354_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343844
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_CONF354_water
Cl	-2.436578	-4.214761	2.677565
F	5.351532	-1.244617	1.348330
F	5.691353	2.447781	-1.493304
O	-4.977527	1.203977	0.641678
O	1.423763	1.177343	-2.240423
O	3.584588	1.027017	1.280741
N	-5.134001	0.986370	-0.716348
N	1.237238	1.476238	0.016672
N	3.263569	0.907242	-0.972652
C	-5.043291	-0.550598	-2.478578
C	-4.099525	-1.476263	-3.200642
C	-5.473100	-1.940003	-2.872930
C	-4.822780	-0.200874	-1.064203
C	-4.244926	-1.204374	-0.136441
C	-5.058148	-2.092102	0.557583
C	-2.866634	-1.253830	0.047705
C	-4.507518	-3.023612	1.425173
C	-2.303650	-2.177931	0.913950
C	-3.132678	-3.055173	1.595053
C	-4.314340	2.443382	0.863289
C	-2.839748	2.291974	0.636510
C	-2.020381	1.796189	1.646840
C	-2.272085	2.527254	-0.609449
C	-0.128764	1.752535	0.152363
C	-0.684585	1.531344	1.413330
C	-0.931556	2.269769	-0.861758
C	1.899261	1.198353	-1.120240
C	5.469608	0.605420	-0.072246
C	4.022576	0.872296	0.155420
C	6.098765	-0.443673	0.585969
C	6.267296	1.416771	-0.867511
C	7.447041	-0.697296	0.458156
C	7.623100	1.213619	-1.012584
C	8.202804	0.145784	-0.344138
H	-5.458404	0.261306	-3.063149
H	-3.272450	-1.899221	-2.644902
H	-3.866476	-1.222984	-4.226189
H	-6.202671	-2.010902	-3.668513
H	-5.586865	-2.682881	-2.093931
H	-6.132088	-2.063321	0.425685
H	-2.220114	-0.568485	-0.486702
H	-5.147302	-3.711462	1.960779
H	-1.231547	-2.207993	1.052998
H	-4.740530	3.222063	0.223986
H	-4.525122	2.701296	1.901997
H	-2.431146	1.604148	2.630827
H	-2.882050	2.926467	-1.410568
H	-0.063739	1.142723	2.211961
H	-0.531931	2.490065	-1.838581
H	1.758860	1.367207	0.881034
H	3.720126	0.699568	-1.852307
H	7.896804	-1.534430	0.973986
H	8.211486	1.876642	-1.631937
H	9.263648	-0.033445	-0.450033

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	1.732349
F2	C30	1.334565
F3	C31	1.336529
O4	C20	1.423044
O4	N7	1.384222
O5	C27	1.217107
O6	C29	1.217423
N7	C13	1.275700
N8	C24	1.400255
N8	H50	1.015430
N8	C27	1.344642
N9	C29	1.360095
N9	H51	1.012603
N9	C27	1.402806
C10	C13	1.473563
C10	H35	1.083157
C10	C11	1.506296
C10	C12	1.506883
C11	H37	1.081762
C11	H36	1.082494
C11	C12	1.486324
C12	H38	1.081782
C12	H39	1.082428
C13	C14	1.483802
C14	C16	1.391418
C14	C15	1.389626
C15	H40	1.082392
C15	C17	1.386945
C16	H41	1.083179
C16	C18	1.386108
C17	C19	1.385655
C17	H42	1.081358
C18	C19	1.385908
C18	H43	1.081500
C20	C21	1.499591
C20	H45	1.090808
C20	H44	1.093933
C21	C23	1.389249
C21	C22	1.392096
C22	C25	1.381673
C22	H46	1.083438
C23	H47	1.083153
C23	C26	1.388156
C24	C26	1.392999
C24	C25	1.395672
C25	H48	1.083645
C26	H49	1.078153
C28	C29	1.488945
C28	C30	1.389130
C28	C31	1.388180
C30	C32	1.377864
C31	C33	1.378594
C32	H52	1.081277
C32	C34	1.387673
C33	H53	1.081386
C33	C34	1.386776
C34	H54	1.081077

Solvation input


CPCM Dielectric	-0.04957290Eh
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	-2014.65016173	Eh
Nuclear Repulsion	3481.09724581	Eh
Electronic Energy	-5495.74740754	Eh
One Electron Energy	-9682.10858446	Eh
Two Electron Energy	4186.36117692	Eh
Potential Energy	-4022.31198977	Eh
Kinetic Energy	2007.66182804	Eh
Virial Ratio	2.00348083
Dispersion correction	-0.029105891	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.91646	31.60105	2.68459
y	4.98012	-5.49361	-0.51350
z	-13.95999	13.22307	-0.73691
μ [Debye]			7.19547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65016173	Eh
Final Single Point Energy	-2014.67926762
CPCM Dielectric	-0.0495729	Eh
Nuclear Repulsion	3481.09724581	Eh
Dispersion correction	-0.029105891	Eh

Report data

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