Flucycloxuron_E_CONF64_water

Title:	Flucycloxuron_E_CONF64_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343824
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_CONF64_water
Cl	-7.678894	-2.180728	3.369711
F	7.038131	2.712616	0.359054
F	6.078818	-1.808017	-0.338974
O	-4.173772	1.386150	-0.698851
O	2.277773	-0.310096	1.729607
O	4.712928	1.625651	-0.993406
N	-4.002306	0.481352	-1.717219
N	2.217316	1.078007	-0.085164
N	4.222474	0.224852	0.734119
C	-4.330294	-1.726522	-2.489914
C	-3.461238	-1.525968	-3.690416
C	-2.971801	-2.383352	-2.572886
C	-4.537303	-0.653081	-1.491506
C	-5.317716	-1.005323	-0.283756
C	-4.981124	-2.147253	0.439434
C	-6.407091	-0.241610	0.131714
C	-5.698270	-2.512035	1.568537
C	-7.141488	-0.603484	1.248885
C	-6.773636	-1.733146	1.963496
C	-3.270138	2.461619	-0.861097
C	-1.838623	2.056362	-0.645979
C	-1.486734	1.110085	0.309221
C	-0.820164	2.640920	-1.389483
C	0.850302	1.355865	-0.210775
C	-0.165048	0.751036	0.529681
C	0.503752	2.304161	-1.173712
C	2.824292	0.310026	0.835760
C	6.503233	0.464473	0.014027
C	5.066385	0.828538	-0.144167
C	7.457062	1.453398	0.219868
C	6.968843	-0.836831	-0.115608
C	8.804234	1.179199	0.310648
C	8.307891	-1.158544	-0.047101
C	9.219564	-0.137140	0.170924
H	-5.179227	-2.390460	-2.604764
H	-3.000678	-0.557903	-3.832087
H	-3.776561	-2.012222	-4.604135
H	-2.941598	-3.456163	-2.710723
H	-2.193712	-1.985908	-1.933265
H	-4.143651	-2.759789	0.130927
H	-6.710043	0.634105	-0.425894
H	-5.417766	-3.393830	2.128013
H	-7.989695	-0.007193	1.556128
H	-3.390939	2.927518	-1.844109
H	-3.578282	3.194745	-0.112460
H	-2.250932	0.625491	0.904371
H	-1.059406	3.371328	-2.153104
H	0.049467	0.003722	1.274980
H	1.278860	2.775350	-1.766535
H	2.826592	1.560299	-0.739134
H	4.631014	-0.370967	1.443626
H	9.512315	1.977297	0.486095
H	8.629299	-2.184193	-0.165500
H	10.273275	-0.370388	0.232133

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	1.731260
F2	C30	1.334356
F3	C31	1.336128
O4	N7	1.373002
O4	C20	1.414041
O5	C27	1.217455
O6	C29	1.217180
N7	C13	1.274404
N8	C24	1.400611
N8	H50	1.015628
N8	C27	1.343992
N9	C29	1.359415
N9	C27	1.404457
N9	H51	1.012574
C10	C11	1.495555
C10	H35	1.083832
C10	C12	1.511229
C10	C13	1.480522
C11	C12	1.491150
C11	H37	1.082014
C11	H36	1.081358
C12	H39	1.082820
C12	H38	1.082051
C13	C14	1.480466
C14	C16	1.393776
C14	C15	1.392947
C15	H40	1.082468
C15	C17	1.386448
C16	C18	1.385050
C16	H41	1.081473
C17	H42	1.081322
C17	C19	1.385306
C18	H43	1.081396
C18	C19	1.386405
C20	C21	1.503245
C20	H44	1.094517
C20	H45	1.092192
C21	C22	1.389846
C21	C23	1.389879
C22	C25	1.387218
C22	H46	1.083067
C23	H47	1.083443
C23	C26	1.383010
C24	C26	1.395210
C24	C25	1.394643
C25	H48	1.077017
C26	H49	1.083628
C28	C29	1.490671
C28	C31	1.388161
C28	C30	1.389292
C30	C32	1.377788
C31	C33	1.378855
C32	H52	1.081259
C32	C34	1.387361
C33	C34	1.386344
C33	H53	1.081331
C34	H54	1.080952

Solvation input


CPCM Dielectric	-0.04767244Eh
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	-2014.65118035	Eh
Nuclear Repulsion	3314.90568557	Eh
Electronic Energy	-5329.55686592	Eh
One Electron Energy	-9350.04757750	Eh
Two Electron Energy	4020.49071159	Eh
Potential Energy	-4022.29983895	Eh
Kinetic Energy	2007.64865860	Eh
Virial Ratio	2.00348792
Dispersion correction	-0.025587482	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.62968	18.32179	2.69211
y	-0.41097	-0.17858	-0.58955
z	-18.43767	17.71790	-0.71977
μ [Debye]			7.23993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65118035	Eh
Final Single Point Energy	-2014.67676783
CPCM Dielectric	-0.04767244	Eh
Nuclear Repulsion	3314.90568557	Eh
Dispersion correction	-0.025587482	Eh

Report data

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