Flucycloxuron_E_CONF127_water

Title:	Flucycloxuron_E_CONF127_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343938
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_CONF127_water
Cl	-5.302133	-3.283337	-5.181017
F	5.622704	0.210537	3.514368
F	6.482378	0.410203	-1.070201
O	-4.365978	1.229694	-0.641312
O	2.514099	3.226385	2.112916
O	3.926670	-0.164909	0.213512
N	-4.529413	0.453570	0.480224
N	1.844046	1.458716	0.829280
N	4.055490	1.700885	1.514703
C	-4.908630	-1.702494	1.371243
C	-3.652578	-2.159355	2.075644
C	-4.626899	-1.272070	2.774981
C	-4.782549	-0.769807	0.227632
C	-4.917336	-1.359075	-1.123882
C	-4.171344	-2.490973	-1.445463
C	-5.794377	-0.839056	-2.073947
C	-4.276858	-3.083561	-2.693790
C	-5.922073	-1.432158	-3.319348
C	-5.154877	-2.546605	-3.621157
C	-3.670500	2.414258	-0.301630
C	-2.228205	2.157116	0.032931
C	-1.603488	2.839111	1.066660
C	-1.473425	1.242574	-0.697874
C	0.489715	1.747634	0.616816
C	-0.260662	2.648977	1.366831
C	-0.137757	1.039395	-0.410617
C	2.740700	2.193451	1.509975
C	6.005868	0.332445	1.214861
C	4.564451	0.583449	0.930889
C	6.488936	0.131296	2.500200
C	6.919939	0.217450	0.175809
C	7.809349	-0.165170	2.762214
C	8.252865	-0.061127	0.388052
C	8.686497	-0.254145	1.691974
H	-5.670441	-2.461714	1.235987
H	-2.717177	-1.724246	1.746658
H	-3.591065	-3.200016	2.365408
H	-5.245635	-1.705834	3.549418
H	-4.348248	-0.241983	2.948657
H	-3.489204	-2.916404	-0.720846
H	-6.407081	0.021966	-1.844122
H	-3.681535	-3.953902	-2.933445
H	-6.613486	-1.025059	-4.044346
H	-3.751627	3.045881	-1.188815
H	-4.168180	2.936767	0.521015
H	-2.172837	3.539450	1.666332
H	-1.923834	0.678823	-1.505580
H	0.169232	3.194327	2.190808
H	0.431483	0.325815	-0.994738
H	2.208527	0.654406	0.328119
H	4.690284	2.283046	2.047362
H	8.142441	-0.325066	3.778494
H	8.936718	-0.126976	-0.446983
H	9.727456	-0.479797	1.876879

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	1.731364
F2	C30	1.336104
F3	C31	1.334599
O4	C20	1.415014
O4	N7	1.373653
O5	C27	1.217308
O6	C29	1.217142
N7	C13	1.274571
N8	C24	1.401009
N8	H50	1.015344
N8	C27	1.344310
N9	C29	1.359611
N9	C27	1.404036
N9	H51	1.012719
C10	C11	1.510817
C10	H35	1.084004
C10	C13	1.481097
C10	C12	1.495031
C11	H36	1.082833
C11	H37	1.081999
C11	C12	1.491861
C12	H39	1.081152
C12	H38	1.082007
C13	C14	1.480539
C14	C16	1.393644
C14	C15	1.393238
C15	H40	1.082301
C15	C17	1.385862
C16	H41	1.081473
C16	C18	1.385316
C17	H42	1.081359
C17	C19	1.385370
C18	C19	1.386243
C18	H43	1.081390
C20	C21	1.502753
C20	H44	1.092074
C20	H45	1.094279
C21	C23	1.392895
C21	C22	1.387078
C22	C25	1.389041
C22	H46	1.083623
C23	H47	1.083085
C23	C26	1.381234
C24	C25	1.392123
C24	C26	1.396761
C25	H48	1.077568
C26	H49	1.083710
C28	C29	1.490411
C28	C30	1.387772
C28	C31	1.388661
C30	C32	1.378417
C31	C33	1.378167
C32	H52	1.081361
C32	C34	1.386621
C33	H53	1.081330
C33	C34	1.387626
C34	H54	1.081066

Solvation input


CPCM Dielectric	-0.04787410Eh
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	-2014.65125748	Eh
Nuclear Repulsion	3327.69486215	Eh
Electronic Energy	-5342.34611963	Eh
One Electron Energy	-9375.38917634	Eh
Two Electron Energy	4033.04305671	Eh
Potential Energy	-4022.30131176	Eh
Kinetic Energy	2007.65005428	Eh
Virial Ratio	2.00348726
Dispersion correction	-0.025681517	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.56412	24.93481	2.37069
y	2.32937	-3.32330	-0.99393
z	14.64534	-13.81243	0.83290
μ [Debye]			6.86841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65125748	Eh
Final Single Point Energy	-2014.676939
CPCM Dielectric	-0.0478741	Eh
Nuclear Repulsion	3327.69486215	Eh
Dispersion correction	-0.025681517	Eh

Report data

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