Flucycloxuron_E_CONF62_gas

Title:	Flucycloxuron_E_CONF62_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344076
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_CONF62_gas
Cl	-5.875860	-2.289267	-5.788204
F	5.956466	-2.043805	1.114126
F	6.428272	2.578414	1.588043
O	-4.246037	1.232486	-0.537533
O	2.287984	1.887664	3.327959
O	4.150178	0.103036	0.077931
N	-4.361141	0.238266	0.391131
N	1.889506	1.127074	1.202350
N	3.997164	0.980501	2.177446
C	-4.728481	-2.033756	0.866658
C	-3.422229	-2.601080	1.377627
C	-4.333147	-1.861071	2.297170
C	-4.687519	-0.894710	-0.084927
C	-4.976081	-1.198044	-1.504609
C	-4.421241	-2.337924	-2.082721
C	-5.820808	-0.404990	-2.279496
C	-4.682603	-2.674562	-3.400298
C	-6.105943	-0.742051	-3.591225
C	-5.528332	-1.872111	-4.148372
C	-3.568541	2.325338	0.045489
C	-2.138736	2.006378	0.381364
C	-1.337496	1.298800	-0.509582
C	-1.576615	2.410414	1.581792
C	0.541530	1.445082	1.002209
C	-0.020544	1.021736	-0.204647
C	-0.252616	2.147407	1.903793
C	2.642388	1.376168	2.293553
C	6.134971	0.272478	1.353357
C	4.665328	0.437975	1.120890
C	6.731726	-0.980118	1.295208
C	6.972812	1.360738	1.551839
C	8.091697	-1.157692	1.448945
C	8.338527	1.231186	1.700803
C	8.887574	-0.040352	1.649505
H	-5.508226	-2.757782	0.656317
H	-2.513675	-2.101454	1.065368
H	-3.337380	-3.676012	1.474955
H	-4.888311	-2.428039	3.032613
H	-4.036672	-0.872385	2.617226
H	-3.766232	-2.971270	-1.498347
H	-6.280266	0.476516	-1.855992
H	-4.234627	-3.555007	-3.839754
H	-6.772779	-0.126456	-4.178990
H	-3.623945	3.114799	-0.707981
H	-4.098085	2.677301	0.937329
H	-1.745865	0.950185	-1.450178
H	-2.184669	2.945169	2.302078
H	0.583603	0.467929	-0.914415
H	0.142157	2.479378	2.849674
H	2.362583	0.665506	0.433124
H	4.520601	1.187643	3.014733
H	8.513626	-2.152131	1.411094
H	8.953306	2.108052	1.847209
H	9.955206	-0.163359	1.766987

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	1.727381
F2	C30	1.328627
F3	C31	1.334380
O4	C20	1.411822
O4	N7	1.365335
O5	C27	1.207156
O6	C29	1.210507
N7	C13	1.271530
N8	C24	1.399366
N8	C27	1.348927
N8	H50	1.014177
N9	C29	1.362750
N9	C27	1.416140
N9	H51	1.008932
C10	H35	1.084647
C10	C11	1.513024
C10	C12	1.494146
C10	C13	1.484796
C11	H36	1.082868
C11	H37	1.082659
C11	C12	1.490954
C12	H38	1.081913
C12	H39	1.080663
C13	C14	1.480127
C14	C16	1.393897
C14	C15	1.393337
C15	H40	1.082431
C15	C17	1.384790
C16	C18	1.384032
C16	H41	1.080514
C17	C19	1.385208
C17	H42	1.081197
C18	H43	1.081247
C18	C19	1.386031
C20	C21	1.502960
C20	H45	1.095296
C20	H44	1.092719
C21	C23	1.385732
C21	C22	1.391559
C22	H46	1.083060
C22	C25	1.379896
C23	C26	1.387743
C23	H47	1.083746
C24	C26	1.391683
C24	C25	1.397015
C25	H48	1.084189
C26	H49	1.077377
C28	C30	1.388702
C28	C29	1.497091
C28	C31	1.387690
C30	C32	1.380105
C31	C33	1.379910
C32	H52	1.080910
C32	C34	1.386396
C33	H53	1.080871
C33	C34	1.385963
C34	H54	1.081097

Total SCF energy

	Value	Units
Total Energy	-2014.63121205	Eh
Nuclear Repulsion	3317.57497803	Eh
Electronic Energy	-5332.20619008	Eh
One Electron Energy	-9354.14937248	Eh
Two Electron Energy	4021.94318240	Eh
Potential Energy	-4022.33968888	Eh
Kinetic Energy	2007.70847683	Eh
Virial Ratio	2.00344808
Dispersion correction	-0.025569800	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.72367	22.62101	1.89733
y	-0.60657	0.19886	-0.40771
z	13.65061	-13.13434	0.51626
μ [Debye]			5.10429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63121205	Eh
Final Single Point Energy	-2014.65678185
Nuclear Repulsion	3317.57497803	Eh
Dispersion correction	-0.025569800	Eh

Report data

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