Flucycloxuron_E_CONF136_water

Title:	Flucycloxuron_E_CONF136_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343937
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_CONF136_water
Cl	-5.466194	-5.421453	-2.519512
F	5.681207	1.260075	-1.249682
F	6.509843	-0.037914	3.155585
O	-4.404250	0.030065	0.778904
O	2.221752	3.201882	0.938762
O	4.047620	-0.455924	1.606649
N	-4.279810	0.903286	-0.270558
N	1.776754	1.042639	1.543917
N	3.942807	1.762839	1.092570
C	-4.388083	1.267774	-2.600307
C	-4.860100	2.694540	-2.513780
C	-3.405550	2.410379	-2.630124
C	-4.448472	0.373952	-1.416479
C	-4.693826	-1.066396	-1.663440
C	-3.812037	-2.043727	-1.205769
C	-5.808329	-1.455857	-2.401249
C	-4.040512	-3.383243	-1.474627
C	-6.057957	-2.793996	-2.662886
C	-5.168272	-3.746835	-2.194933
C	-3.896009	0.635718	1.961374
C	-2.405523	0.787886	1.907909
C	-1.574336	-0.320169	2.054527
C	-1.814047	2.014156	1.640276
C	0.381981	1.038033	1.655902
C	-0.203843	-0.200039	1.934490
C	-0.438244	2.155796	1.517199
C	2.574853	2.063426	1.184827
C	6.048653	0.626269	0.966711
C	4.586228	0.575810	1.250764
C	6.551808	0.953167	-0.284121
C	6.970526	0.275292	1.942992
C	7.900932	0.951303	-0.567235
C	8.329016	0.265067	1.711119
C	8.783497	0.606534	0.445333
H	-4.557183	0.762366	-3.542302
H	-5.239933	3.028008	-1.556850
H	-5.378576	3.097107	-3.374085
H	-2.911843	2.614010	-3.571202
H	-2.786715	2.545320	-1.751955
H	-2.924941	-1.767319	-0.651239
H	-6.501633	-0.711766	-2.772449
H	-3.344970	-4.132954	-1.122997
H	-6.933869	-3.083049	-3.227330
H	-4.380856	1.600931	2.132860
H	-4.192749	-0.039252	2.765170
H	-2.000266	-1.293841	2.265854
H	-2.436086	2.893213	1.523416
H	0.423619	-1.075583	2.053117
H	-0.032737	3.132154	1.312791
H	2.235579	0.152140	1.710173
H	4.504267	2.567004	0.840144
H	8.251802	1.208272	-1.557274
H	9.016113	-0.001088	2.502449
H	9.845610	0.601956	0.244111

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	1.731605
F2	C30	1.335832
F3	C31	1.334432
O4	C20	1.422449
O4	N7	1.370901
O5	C27	1.217091
O6	C29	1.217057
N7	C13	1.273490
N8	C27	1.344587
N8	C24	1.399269
N8	H50	1.015456
N9	C27	1.403625
N9	H51	1.012738
N9	C29	1.359431
C10	C13	1.484592
C10	C12	1.507251
C10	C11	1.505307
C10	H35	1.082306
C11	H37	1.082129
C11	C12	1.486607
C11	H36	1.082215
C12	H39	1.082750
C12	H38	1.082054
C13	C14	1.481820
C14	C15	1.393625
C14	C16	1.392178
C15	H40	1.082056
C15	C17	1.385203
C16	C18	1.386140
C16	H41	1.082650
C17	H42	1.081429
C17	C19	1.386680
C18	H43	1.081374
C18	C19	1.385071
C20	C21	1.499187
C20	H44	1.093673
C20	H45	1.090746
C21	C22	1.392894
C21	C23	1.387519
C22	H46	1.083565
C22	C25	1.380975
C23	C26	1.388540
C23	H47	1.083204
C24	C26	1.393342
C24	C25	1.397721
C25	H48	1.083678
C26	H49	1.076798
C28	C29	1.490610
C28	C31	1.387861
C28	C30	1.387302
C30	C32	1.378511
C31	C33	1.378174
C32	H52	1.081351
C32	C34	1.386752
C33	H53	1.081270
C33	C34	1.387576
C34	H54	1.081016

Solvation input


CPCM Dielectric	-0.04780037Eh
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	-2014.65004487	Eh
Nuclear Repulsion	3329.12028871	Eh
Electronic Energy	-5343.77033358	Eh
One Electron Energy	-9378.32480931	Eh
Two Electron Energy	4034.55447574	Eh
Potential Energy	-4022.30832091	Eh
Kinetic Energy	2007.65827605	Eh
Virial Ratio	2.00348255
Dispersion correction	-0.025580970	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.38301	24.96750	2.58449
y	17.68995	-17.37708	0.31288
z	-4.06768	3.43097	-0.63671
μ [Debye]			6.81224

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.65004487	Eh
Final Single Point Energy	-2014.67562584
CPCM Dielectric	-0.04780037	Eh
Nuclear Repulsion	3329.12028871	Eh
Dispersion correction	-0.025580970	Eh

Report data

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