Flucycloxuron_Z_CONF93_water

Title:	Flucycloxuron_Z_CONF93_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343647
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_CONF93_water
Cl	6.409850	4.555164	1.307650
F	-5.823303	2.115763	1.782771
F	-6.772895	-0.707864	-1.820828
O	3.851301	-2.919867	0.152497
O	-2.301987	-0.422452	-2.180424
O	-4.586252	-0.409159	1.261780
N	4.115758	-1.639927	0.551818
N	-2.305214	-1.103403	0.002194
N	-4.108804	0.041248	-0.919960
C	5.531837	-1.673383	-1.430026
C	4.662426	-1.900595	-2.635588
C	5.756666	-0.882936	-2.681045
C	4.933931	-1.041680	-0.224799
C	5.284514	0.342229	0.149773
C	6.566753	0.830671	-0.098080
C	4.357853	1.183142	0.765694
C	6.923327	2.119487	0.263755
C	4.697475	2.477264	1.123539
C	5.981087	2.935353	0.869893
C	2.804768	-3.470828	0.932883
C	1.474187	-2.831861	0.655782
C	0.629408	-2.473350	1.698676
C	1.040110	-2.602432	-0.645524
C	-1.032802	-1.671150	0.143439
C	-0.607895	-1.906838	1.450607
C	-0.194782	-2.030447	-0.912243
C	-2.830288	-0.516117	-1.087518
C	-6.247655	0.672973	-0.007428
C	-4.908972	0.047691	0.179684
C	-6.681589	1.663084	0.866663
C	-7.155064	0.247659	-0.968849
C	-7.944269	2.210379	0.801834
C	-8.434657	0.752741	-1.061449
C	-8.819519	1.738243	-0.165623
H	6.252249	-2.458238	-1.215782
H	3.641598	-1.538398	-2.595631
H	4.785895	-2.830300	-3.176374
H	6.646347	-1.101671	-3.257246
H	5.469456	0.161910	-2.684167
H	7.306947	0.199863	-0.572679
H	3.351018	0.835465	0.953886
H	7.924729	2.479359	0.070747
H	3.963503	3.121712	1.587894
H	2.790162	-4.527745	0.659196
H	3.042824	-3.410097	1.999059
H	0.939726	-2.633724	2.724235
H	1.667985	-2.877978	-1.484520
H	-1.247322	-1.633172	2.281307
H	-0.489575	-1.886297	-1.938687
H	-2.861453	-1.048517	0.850936
H	-4.455545	0.490895	-1.758760
H	-8.237534	2.987204	1.494395
H	-9.114781	0.379352	-1.814773
H	-9.817939	2.148832	-0.223637

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	1.731836
F2	C30	1.334476
F3	C31	1.336019
O4	N7	1.366617
O4	C20	1.416966
O5	C27	1.217505
O6	C29	1.218110
N7	C13	1.276887
N8	H50	1.016257
N8	C24	1.400471
N8	C27	1.344649
N9	H51	1.012915
N9	C29	1.359973
N9	C27	1.404754
C10	C12	1.496798
C10	H35	1.086688
C10	C11	1.503622
C10	C13	1.486308
C11	C12	1.495011
C11	H37	1.082610
C11	H36	1.083916
C12	H39	1.083606
C12	H38	1.082305
C13	C14	1.475946
C14	C16	1.394702
C14	C15	1.394325
C15	C17	1.385322
C15	H40	1.082151
C16	C18	1.384972
C16	H41	1.081671
C17	H42	1.081465
C17	C19	1.385950
C18	C19	1.386305
C18	H43	1.081505
C20	C21	1.501835
C20	H45	1.094116
C20	H44	1.091875
C21	C22	1.389176
C21	C23	1.390848
C22	C25	1.383254
C22	H46	1.083415
C23	C26	1.386818
C23	H47	1.083544
C24	C25	1.394555
C24	C26	1.394932
C25	H48	1.083431
C26	H49	1.077622
C28	C29	1.489315
C28	C30	1.390199
C28	C31	1.388745
C30	C32	1.377714
C31	C33	1.378782
C32	C34	1.387425
C32	H52	1.081250
C33	C34	1.386303
C33	H53	1.081427
C34	H54	1.081107

Solvation input


CPCM Dielectric	-0.04851300Eh
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	-2014.65244595	Eh
Nuclear Repulsion	3304.69033054	Eh
Electronic Energy	-5319.34277648	Eh
One Electron Energy	-9329.56237806	Eh
Two Electron Energy	4010.21960158	Eh
Potential Energy	-4022.28518205	Eh
Kinetic Energy	2007.63273610	Eh
Virial Ratio	2.00349651
Dispersion correction	-0.025538190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.28695	-25.50434	-2.21739
y	-20.06642	20.13840	0.07198
z	-9.19978	8.72291	-0.47687
μ [Debye]			5.76791

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65244595	Eh
Final Single Point Energy	-2014.67798414
CPCM Dielectric	-0.048513	Eh
Nuclear Repulsion	3304.69033054	Eh
Dispersion correction	-0.025538190	Eh

Report data

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