Flucycloxuron_E_CONF303_gas

Title:	Flucycloxuron_E_CONF303_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344120
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_CONF303_gas
Cl	-6.092981	-1.987586	4.210113
F	6.749167	2.473061	-0.204361
F	5.718895	-2.067046	-0.414110
O	-4.312641	1.305778	-0.926691
O	2.435949	1.944979	1.748151
O	4.223186	0.316054	-1.622915
N	-4.198853	0.331404	-1.875376
N	2.007958	1.362577	-0.427357
N	4.114829	1.082509	0.522183
C	-4.479772	-1.921049	-2.433302
C	-4.010038	-3.290053	-2.021576
C	-5.437360	-3.080677	-2.390832
C	-4.540815	-0.817637	-1.452851
C	-4.940645	-1.093069	-0.050689
C	-3.963428	-1.265569	0.924063
C	-6.277945	-1.178985	0.314578
C	-4.311359	-1.541479	2.235451
C	-6.640424	-1.451248	1.624702
C	-5.651502	-1.635684	2.576592
C	-3.529583	2.424747	-1.301947
C	-2.064948	2.192735	-1.068449
C	-1.478090	2.505953	0.150124
C	-1.265328	1.602521	-2.041415
C	0.649274	1.664542	-0.570963
C	-0.139905	2.257121	0.412638
C	0.069777	1.342866	-1.799401
C	2.772586	1.507323	0.675076
C	6.187181	0.213870	-0.303198
C	4.747006	0.540195	-0.555514
C	7.147523	1.201780	-0.155345
C	6.623204	-1.102089	-0.273894
C	8.484639	0.916954	0.033055
C	7.948622	-1.435322	-0.081039
C	8.872952	-0.412900	0.070731
H	-4.177968	-1.586226	-3.418298
H	-3.780854	-3.456940	-0.976858
H	-3.361925	-3.818763	-2.707544
H	-5.792833	-3.459007	-3.339881
H	-6.171060	-3.118585	-1.596548
H	-2.917959	-1.179345	0.656703
H	-7.050142	-1.023080	-0.427933
H	-3.546774	-1.676596	2.987771
H	-7.683222	-1.514868	1.902644
H	-3.723143	2.682182	-2.347894
H	-3.892252	3.244262	-0.679229
H	-2.078136	2.962871	0.928242
H	-1.693658	1.333156	-2.998448
H	0.274965	2.523529	1.370403
H	0.671297	0.881689	-2.574406
H	2.468287	0.960079	-1.236370
H	4.646730	1.201631	1.371396
H	9.200529	1.719403	0.142486
H	8.246604	-2.473786	-0.051316
H	9.915093	-0.657638	0.221581

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	1.728331
F2	C30	1.333134
F3	C31	1.329879
O4	N7	1.364682
O4	C20	1.416365
O5	C27	1.206796
O6	C29	1.209947
N7	C13	1.271126
N8	C24	1.399224
N8	C27	1.349432
N8	H50	1.014105
N9	H51	1.009094
N9	C29	1.362051
N9	C27	1.416142
C10	H35	1.083240
C10	C12	1.504498
C10	C11	1.504773
C10	C13	1.477338
C11	H37	1.081729
C11	C12	1.489106
C11	H36	1.082503
C12	H39	1.081961
C12	H38	1.081753
C13	C14	1.483841
C14	C15	1.390989
C14	C16	1.388947
C15	H40	1.082553
C15	C17	1.384529
C16	C18	1.386342
C16	H41	1.082551
C17	H42	1.081125
C17	C19	1.386086
C18	C19	1.384947
C18	H43	1.081077
C20	H45	1.091289
C20	H44	1.094415
C20	C21	1.501168
C21	C23	1.390830
C21	C22	1.388318
C22	C25	1.386207
C22	H46	1.083650
C23	H47	1.082560
C23	C26	1.381484
C24	C26	1.395834
C24	C25	1.393350
C25	H48	1.077221
C26	H49	1.084040
C28	C31	1.386623
C28	C29	1.498084
C28	C30	1.385671
C30	C32	1.380036
C31	C33	1.380207
C32	C34	1.385900
C32	H52	1.080925
C33	H53	1.080779
C33	C34	1.386639
C34	H54	1.081069

Total SCF energy

	Value	Units
Total Energy	-2014.63017756	Eh
Nuclear Repulsion	3336.71473054	Eh
Electronic Energy	-5351.34490811	Eh
One Electron Energy	-9392.35052485	Eh
Two Electron Energy	4041.00561674	Eh
Potential Energy	-4022.36548157	Eh
Kinetic Energy	2007.73530401	Eh
Virial Ratio	2.00343415
Dispersion correction	-0.025917325	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57361	24.49628	1.92267
y	-3.83984	3.16044	-0.67940
z	-16.98604	16.54513	-0.44091
μ [Debye]			5.30295

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63017756	Eh
Final Single Point Energy	-2014.65609489
Nuclear Repulsion	3336.71473054	Eh
Dispersion correction	-0.025917325	Eh

Report data

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