Flucycloxuron_E_CONF302_water

Title:	Flucycloxuron_E_CONF302_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343883
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_CONF302_water
Cl	-6.200849	-1.149751	-5.762617
F	6.443673	-0.511874	-0.726104
F	6.473225	1.481336	3.489483
O	-4.030457	1.134245	-0.283156
O	2.164308	-0.358811	2.986349
O	4.641569	1.635638	0.336369
N	-4.190309	0.081257	0.582779
N	2.142431	1.163860	1.283867
N	4.126586	0.211995	2.041684
C	-4.940849	-2.113585	0.895363
C	-6.144017	-2.998489	0.701319
C	-4.790271	-3.512269	0.358944
C	-4.712001	-0.941801	0.030004
C	-5.083037	-0.994000	-1.405065
C	-4.142975	-1.370640	-2.358319
C	-6.368990	-0.657656	-1.812957
C	-4.480995	-1.422344	-3.701765
C	-6.720424	-0.704131	-3.153478
C	-5.769834	-1.087300	-4.085833
C	-3.391809	2.216815	0.384327
C	-1.940741	1.951461	0.654967
C	-0.987133	2.141374	-0.341469
C	-1.510081	1.482525	1.889873
C	0.767335	1.386041	1.130880
C	0.347388	1.865462	-0.110380
C	-0.174113	1.203791	2.141033
C	2.730165	0.315705	2.146534
C	6.415275	0.480080	1.384213
C	4.981231	0.845018	1.196000
C	7.112913	-0.171640	0.378404
C	7.124244	0.825819	2.523664
C	8.448840	-0.490760	0.491087
C	8.463647	0.538213	2.680171
C	9.115749	-0.127292	1.652586
H	-4.624010	-1.957833	1.919509
H	-6.822812	-2.773451	-0.111234
H	-6.627318	-3.361157	1.598713
H	-4.327249	-4.236422	1.015910
H	-4.543106	-3.635440	-0.687945
H	-3.136812	-1.630495	-2.055287
H	-7.109613	-0.358275	-1.082570
H	-3.744507	-1.718376	-4.436155
H	-7.723921	-0.443727	-3.461008
H	-3.506529	3.062055	-0.295425
H	-3.922912	2.456050	1.309439
H	-1.286768	2.516560	-1.312654
H	-2.228063	1.339889	2.687842
H	1.074127	2.022822	-0.898249
H	0.113945	0.865260	3.123348
H	2.743892	1.594050	0.588343
H	4.525339	-0.451361	2.694821
H	8.956175	-1.012097	-0.308987
H	8.984723	0.831749	3.581147
H	10.164905	-0.365891	1.757517

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	1.732420
F2	C30	1.335507
F3	C31	1.336538
O4	C20	1.423152
O4	N7	1.372654
O5	C27	1.216740
O6	C29	1.216312
N7	C13	1.274508
N8	C24	1.401306
N8	H50	1.015171
N8	C27	1.344988
N9	H51	1.012735
N9	C27	1.404187
N9	C29	1.358793
C10	C12	1.505568
C10	C11	1.506095
C10	H35	1.083292
C10	C13	1.474549
C11	H36	1.082427
C11	C12	1.487891
C11	H37	1.081861
C12	H38	1.081846
C12	H39	1.082700
C13	C14	1.483177
C14	C16	1.390388
C14	C15	1.390779
C15	H40	1.082459
C15	C17	1.386282
C16	C18	1.386601
C16	H41	1.082412
C17	C19	1.385954
C17	H42	1.081378
C18	C19	1.385542
C18	H43	1.081384
C20	C21	1.499752
C20	H45	1.093223
C20	H44	1.090713
C21	C23	1.389375
C21	C22	1.392236
C22	H46	1.083396
C22	C25	1.382200
C23	C26	1.387654
C23	H47	1.082866
C24	C26	1.392820
C24	C25	1.395323
C25	H48	1.083351
C26	H49	1.078204
C28	C30	1.386755
C28	C31	1.385829
C28	C29	1.491672
C30	C32	1.378128
C31	C33	1.378844
C32	C34	1.387788
C32	H52	1.081342
C33	H53	1.081407
C33	C34	1.387107
C34	H54	1.081050

Solvation input


CPCM Dielectric	-0.05058764Eh
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	-2014.65247453	Eh
Nuclear Repulsion	3287.00447316	Eh
Electronic Energy	-5301.65694768	Eh
One Electron Energy	-9294.29131705	Eh
Two Electron Energy	3992.63436937	Eh
Potential Energy	-4022.31662968	Eh
Kinetic Energy	2007.66415515	Eh
Virial Ratio	2.00348082
Dispersion correction	-0.025205129	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.46656	27.73435	2.26779
y	-6.54635	5.79343	-0.75292
z	10.47716	-9.95045	0.52671
μ [Debye]			6.21945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65247453	Eh
Final Single Point Energy	-2014.67767966
CPCM Dielectric	-0.05058764	Eh
Nuclear Repulsion	3287.00447316	Eh
Dispersion correction	-0.025205129	Eh

Report data

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