Flucycloxuron_E_CONF10_water

Title:	Flucycloxuron_E_CONF10_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343944
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_CONF10_water
Cl	0.287615	-2.600047	2.181519
F	5.590576	1.949708	1.046885
F	4.086658	-1.607106	-1.579517
O	-5.289780	0.565647	1.183849
O	0.782843	1.278550	-2.301467
O	2.986342	0.746213	1.145370
N	-5.556289	0.091385	-0.096910
N	0.696207	1.567321	-0.035101
N	2.655928	0.917571	-1.103012
C	-4.952153	-1.310645	-1.892627
C	-6.115409	-0.876564	-2.728675
C	-4.753364	-0.379924	-3.067608
C	-4.732379	-0.785682	-0.523798
C	-3.527229	-1.283921	0.177162
C	-3.542215	-1.736961	1.494474
C	-2.322605	-1.294654	-0.524364
C	-2.374346	-2.162466	2.107007
C	-1.144719	-1.698008	0.082591
C	-1.182148	-2.121245	1.400539
C	-4.859485	1.924273	1.128691
C	-3.396199	1.991028	0.808398
C	-2.929382	2.275979	-0.466396
C	-2.467092	1.633758	1.783943
C	-0.674102	1.758426	0.180853
C	-1.580453	2.175132	-0.788747
C	-1.127522	1.519256	1.480263
C	1.297727	1.262858	-1.198919
C	4.790788	0.193570	-0.266911
C	3.394600	0.635454	0.003653
C	5.857487	0.864339	0.318087
C	5.095561	-0.927319	-1.026697
C	7.166327	0.467516	0.150772
C	6.387407	-1.372619	-1.210132
C	7.418755	-0.661253	-0.615930
H	-4.600612	-2.325243	-2.035472
H	-6.821347	-0.181749	-2.295816
H	-6.556950	-1.629403	-3.368222
H	-4.252079	-0.778420	-3.939670
H	-4.517047	0.651827	-2.839616
H	-4.465532	-1.776389	2.054673
H	-2.288134	-0.956372	-1.551675
H	-2.396877	-2.512349	3.129954
H	-0.213614	-1.670135	-0.467783
H	-5.457055	2.484713	0.403260
H	-5.061845	2.329586	2.121343
H	-3.627648	2.574338	-1.239361
H	-2.798922	1.417013	2.792303
H	-1.262560	2.412811	-1.791078
H	-0.425006	1.212606	2.245977
H	1.256179	1.429740	0.801108
H	3.102437	0.818226	-2.006417
H	7.969887	1.026561	0.610141
H	6.581124	-2.257878	-1.800079
H	8.438809	-0.992158	-0.752569

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	1.731873
F2	C30	1.334322
F3	C31	1.336266
O4	C20	1.426205
O4	N7	1.391508
O5	C27	1.216949
O6	C29	1.217563
N7	C13	1.276835
N8	C27	1.344989
N8	C24	1.400323
N8	H50	1.015747
N9	C27	1.404682
N9	H51	1.012611
N9	C29	1.360123
C10	C12	1.512064
C10	H35	1.083234
C10	C11	1.496852
C10	C13	1.482424
C11	C12	1.488856
C11	H37	1.082010
C11	H36	1.080964
C12	H39	1.082745
C12	H38	1.081932
C13	C14	1.480532
C14	C16	1.394049
C14	C15	1.393119
C15	H40	1.080690
C15	C17	1.385702
C16	H41	1.082123
C16	C18	1.385101
C17	H42	1.081363
C17	C19	1.386410
C18	H43	1.081963
C18	C19	1.384745
C20	H44	1.094273
C20	C21	1.499416
C20	H45	1.091140
C21	C23	1.393761
C21	C22	1.387161
C22	H46	1.083544
C22	C25	1.390572
C23	H47	1.083457
C23	C26	1.378325
C24	C26	1.396874
C24	C25	1.391129
C25	H48	1.078061
C26	H49	1.083458
C28	C29	1.489230
C28	C31	1.388003
C28	C30	1.389245
C30	C32	1.377870
C31	C33	1.378697
C32	C34	1.387686
C32	H52	1.081323
C33	H53	1.081317
C33	C34	1.386649
C34	H54	1.081054

Solvation input


CPCM Dielectric	-0.04815046Eh
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	-2014.64523320	Eh
Nuclear Repulsion	3668.94026909	Eh
Electronic Energy	-5683.58550230	Eh
One Electron Energy	-10057.98305270	Eh
Two Electron Energy	4374.39755040	Eh
Potential Energy	-4022.29485898	Eh
Kinetic Energy	2007.64962578	Eh
Virial Ratio	2.00348448
Dispersion correction	-0.033896968	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-34.69750	37.45347	2.75597
y	4.60953	-5.14432	-0.53479
z	-11.82041	10.87873	-0.94168
μ [Debye]			7.52652

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6452332	Eh
Final Single Point Energy	-2014.67913017
CPCM Dielectric	-0.04815046	Eh
Nuclear Repulsion	3668.94026909	Eh
Dispersion correction	-0.033896968	Eh

Report data

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