Flucycloxuron_E_CONF325_gas

Title:	Flucycloxuron_E_CONF325_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344110
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_CONF325_gas
Cl	-4.020781	-0.039248	5.234744
F	4.936045	-1.875906	0.783696
F	6.323132	1.348222	-2.295175
O	-4.916769	1.091007	-1.058520
O	1.768598	1.358428	1.287773
O	3.666488	-0.000597	-2.139730
N	-4.699565	-0.178886	-1.550631
N	1.395232	0.914012	-0.929164
N	3.490939	0.619374	0.045641
C	-4.097914	-2.410409	-1.102100
C	-4.023472	-2.744870	-2.556233
C	-2.759460	-2.619890	-1.776788
C	-4.439957	-1.039831	-0.651871
C	-4.363007	-0.774271	0.802638
C	-5.410651	-0.186882	1.505225
C	-3.208876	-1.131126	1.494296
C	-5.313528	0.032037	2.869119
C	-3.091423	-0.899034	2.854436
C	-4.150288	-0.320617	3.535035
C	-4.139325	1.992220	-1.821318
C	-2.670595	1.768677	-1.589583
C	-1.824565	1.359158	-2.610264
C	-2.137844	1.883191	-0.310823
C	0.037182	1.217160	-1.080398
C	-0.489167	1.091353	-2.365583
C	-0.805551	1.619001	-0.043590
C	2.136120	0.999568	0.195804
C	5.575808	-0.242749	-0.759616
C	4.151672	0.126523	-1.038621
C	5.917795	-1.249981	0.131146
C	6.616391	0.373961	-1.441320
C	7.224517	-1.631564	0.357497
C	7.938106	0.032657	-1.238800
C	8.230752	-0.976455	-0.334733
H	-4.417823	-3.196104	-0.427289
H	-4.270873	-1.961710	-3.258499
H	-4.347304	-3.734699	-2.849341
H	-2.205219	-3.516803	-1.532107
H	-2.149584	-1.739356	-1.938216
H	-6.319389	0.092832	0.990703
H	-2.379320	-1.577017	0.961500
H	-6.135597	0.479461	3.410282
H	-2.183811	-1.163601	3.378802
H	-4.379880	1.902426	-2.886818
H	-4.448538	2.984307	-1.486316
H	-2.212659	1.234919	-3.613974
H	-2.779965	2.171530	0.512629
H	0.148846	0.773790	-3.182450
H	-0.435150	1.722455	0.962487
H	1.884396	0.603485	-1.761008
H	4.001821	0.713370	0.910338
H	7.443639	-2.425538	1.057286
H	8.717649	0.549709	-1.780382
H	9.261106	-1.257455	-0.167385

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	1.727701
F2	C30	1.334705
F3	C31	1.328252
O4	C20	1.413671
O4	N7	1.379123
O5	C27	1.206752
O6	C29	1.209960
N7	C13	1.271374
N8	C24	1.399668
N8	C27	1.349736
N8	H50	1.013742
N9	C27	1.415143
N9	H51	1.008730
N9	C29	1.362018
C10	C13	1.482627
C10	C11	1.493957
C10	C12	1.513455
C10	H35	1.083987
C11	C12	1.490262
C11	H37	1.081915
C11	H36	1.080613
C12	H39	1.083212
C12	H38	1.082361
C13	C14	1.480554
C14	C16	1.392033
C14	C15	1.391478
C15	C17	1.384762
C15	H40	1.081100
C16	C18	1.384790
C16	H41	1.082060
C17	C19	1.385978
C17	H42	1.081130
C18	C19	1.385271
C18	H43	1.081071
C20	C21	1.503609
C20	H44	1.096002
C20	H45	1.091822
C21	C23	1.390023
C21	C22	1.387538
C22	C25	1.383790
C22	H46	1.083276
C23	C26	1.384274
C23	H47	1.083297
C24	C25	1.394479
C24	C26	1.395223
C25	H48	1.084057
C26	H49	1.077075
C28	C30	1.387418
C28	C31	1.388476
C28	C29	1.497454
C30	C32	1.379987
C31	C33	1.380012
C32	H52	1.080793
C32	C34	1.385951
C33	H53	1.080898
C33	C34	1.386105
C34	H54	1.081016

Total SCF energy

	Value	Units
Total Energy	-2014.62733264	Eh
Nuclear Repulsion	3467.96107667	Eh
Electronic Energy	-5482.58840931	Eh
One Electron Energy	-9654.90110987	Eh
Two Electron Energy	4172.31270056	Eh
Potential Energy	-4022.35580445	Eh
Kinetic Energy	2007.72847181	Eh
Virial Ratio	2.00343615
Dispersion correction	-0.028976219	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.28961	23.45634	2.16673
y	-6.12722	5.35596	-0.77127
z	-17.44035	17.12089	-0.31946
μ [Debye]			5.90203

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62733264	Eh
Final Single Point Energy	-2014.65630886
Nuclear Repulsion	3467.96107667	Eh
Dispersion correction	-0.028976219	Eh

Report data

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