Flucycloxuron_E_CONF358_gas

Title:	Flucycloxuron_E_CONF358_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344091
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_CONF358_gas
Cl	-2.086780	-1.394921	-4.752647
F	4.950442	-1.305971	2.981351
F	5.720799	1.459834	-0.699296
O	-5.023571	1.345762	0.146704
O	1.306529	0.302214	-1.200240
O	3.466205	1.138675	2.230818
N	-5.078657	0.328935	1.077176
N	1.150014	1.349008	0.825492
N	3.120566	0.314468	0.133539
C	-4.765865	-1.942696	1.522050
C	-5.076498	-3.315423	0.987380
C	-3.722744	-3.027603	1.533246
C	-4.654802	-0.779762	0.618632
C	-4.039729	-0.944384	-0.722183
C	-4.801359	-1.252043	-1.842251
C	-2.667036	-0.774826	-0.862845
C	-4.203143	-1.396354	-3.083829
C	-2.055542	-0.908990	-2.098974
C	-2.833138	-1.222405	-3.201809
C	-4.430246	2.485991	0.735422
C	-2.939305	2.314592	0.800760
C	-2.318519	1.832857	1.945411
C	-2.167068	2.498988	-0.340949
C	-0.213649	1.688393	0.786579
C	-0.968990	1.518190	1.941396
C	-0.816447	2.203485	-0.356665
C	1.778640	0.652946	-0.145338
C	5.284802	0.092530	1.142905
C	3.873499	0.578831	1.238794
C	5.781773	-0.815910	2.068010
C	6.172419	0.574960	0.192247
C	7.092420	-1.246283	2.048070
C	7.494516	0.182474	0.143076
C	7.942909	-0.735168	1.080105
H	-5.207342	-1.689502	2.478268
H	-5.168781	-3.439094	-0.083757
H	-5.756780	-3.926417	1.565285
H	-3.450033	-3.434591	2.497730
H	-2.901572	-2.958892	0.832007
H	-5.873408	-1.370784	-1.750784
H	-2.062039	-0.521100	-0.001429
H	-4.798889	-1.633130	-3.954293
H	-0.989363	-0.754337	-2.194217
H	-4.700641	3.322881	0.089068
H	-4.854320	2.668095	1.728593
H	-2.900286	1.669311	2.843968
H	-2.633260	2.863019	-1.248166
H	-0.505165	1.116103	2.833987
H	-0.242340	2.356221	-1.257988
H	1.656349	1.493434	1.691067
H	3.548454	-0.196625	-0.623616
H	7.435902	-1.965615	2.777794
H	8.153884	0.590644	-0.609732
H	8.974099	-1.058761	1.055464

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	1.729714
F2	C30	1.328707
F3	C31	1.334845
O4	C20	1.413770
O4	N7	1.379402
O5	C27	1.207775
O6	C29	1.209721
N7	C13	1.272448
N8	H50	1.013141
N8	C27	1.349883
N8	C24	1.405800
N9	H51	1.008756
N9	C27	1.411774
N9	C29	1.363226
C10	C12	1.505075
C10	C11	1.505571
C10	H35	1.083218
C10	C13	1.476792
C11	H37	1.081698
C11	C12	1.487770
C11	H36	1.082195
C12	H39	1.082026
C12	H38	1.081776
C13	C14	1.484318
C14	C16	1.390260
C14	C15	1.388988
C15	H40	1.082476
C15	C17	1.385714
C16	H41	1.082791
C16	C18	1.385619
C17	C19	1.386034
C17	H42	1.081057
C18	H43	1.081539
C18	C19	1.385327
C20	C21	1.502182
C20	H45	1.095166
C20	H44	1.091454
C21	C22	1.388405
C21	C23	1.390630
C22	H46	1.082869
C22	C25	1.385734
C23	H47	1.083003
C23	C26	1.382659
C24	C26	1.391292
C24	C25	1.390364
C25	H48	1.083294
C26	H49	1.079495
C28	C31	1.387211
C28	C30	1.388547
C28	C29	1.495814
C30	C32	1.379643
C31	C33	1.380001
C32	C34	1.386191
C32	H52	1.080701
C33	C34	1.386054
C33	H53	1.080782
C34	H54	1.081052

Total SCF energy

	Value	Units
Total Energy	-2014.62656907	Eh
Nuclear Repulsion	3526.89364852	Eh
Electronic Energy	-5541.52021759	Eh
One Electron Energy	-9772.96495890	Eh
Two Electron Energy	4231.44474131	Eh
Potential Energy	-4022.37560277	Eh
Kinetic Energy	2007.74903370	Eh
Virial Ratio	2.00342550
Dispersion correction	-0.030603772	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-28.11716	30.14959	2.03242
y	-4.60332	3.92640	-0.67693
z	12.27887	-11.58180	0.69707
μ [Debye]			5.72603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62656907	Eh
Final Single Point Energy	-2014.65717284
Nuclear Repulsion	3526.89364852	Eh
Dispersion correction	-0.030603772	Eh

Report data

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