Flucycloxuron_E_CONF309_gas

Title:	Flucycloxuron_E_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344118
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_CONF309_gas
Cl	-5.005051	-4.905321	2.423128
F	6.527738	1.927568	2.085823
F	5.697824	-0.513667	-1.803551
O	-4.466430	1.113507	0.502734
O	2.378808	2.698504	-1.823129
O	4.011432	0.512716	1.299094
N	-4.549684	1.007673	-0.855997
N	1.831427	1.647416	0.139413
N	4.018042	1.692025	-0.652664
C	-4.919302	-0.374078	-2.705664
C	-4.308873	-1.571307	-3.383030
C	-5.790117	-1.452504	-3.289879
C	-4.773842	-0.180712	-1.248051
C	-4.845247	-1.346778	-0.333093
C	-6.065902	-1.887627	0.050707
C	-3.673558	-1.909706	0.162186
C	-6.123058	-2.981645	0.900177
C	-3.715980	-3.005471	1.007367
C	-4.944348	-3.535855	1.370137
C	-3.789181	2.308597	0.844361
C	-2.306201	2.188121	0.647854
C	-1.510048	1.584337	1.615055
C	-1.694471	2.613191	-0.523255
C	0.453251	1.862586	0.241168
C	-0.152670	1.424820	1.420047
C	-0.332669	2.463694	-0.739301
C	2.663446	2.061872	-0.838380
C	6.062513	0.724032	0.142472
C	4.596072	0.952025	0.334382
C	6.978866	1.198468	1.070780
C	6.562280	-0.026940	-0.910789
C	8.333950	0.964565	0.957322
C	7.907906	-0.296245	-1.057578
C	8.787428	0.209626	-0.113313
H	-4.879671	0.558952	-3.254488
H	-3.825090	-2.314224	-2.761815
H	-3.826918	-1.408808	-4.337651
H	-6.350753	-1.200715	-4.180198
H	-6.306174	-2.126032	-2.618749
H	-6.987107	-1.446012	-0.307364
H	-2.716536	-1.484647	-0.112661
H	-7.076603	-3.395980	1.196353
H	-2.801504	-3.440749	1.385695
H	-4.192462	3.147356	0.268754
H	-4.026269	2.474845	1.896785
H	-1.954312	1.233635	2.538933
H	-2.295629	3.072231	-1.298240
H	0.447178	0.960110	2.194298
H	0.103137	2.812922	-1.660604
H	2.265060	1.137513	0.901504
H	4.606894	2.032501	-1.397857
H	9.014639	1.365459	1.695094
H	8.253844	-0.892692	-1.889842
H	9.845653	0.012366	-0.213085

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	1.728558
F2	C30	1.328689
F3	C31	1.334620
O4	N7	1.365387
O4	C20	1.415491
O5	C27	1.206669
O6	C29	1.210564
N7	C13	1.271303
N8	C24	1.398578
N8	C27	1.349114
N8	H50	1.014308
N9	C27	1.416407
N9	H51	1.008952
N9	C29	1.362343
C10	C13	1.477560
C10	H35	1.083201
C10	C11	1.504927
C10	C12	1.504204
C11	H36	1.082534
C11	C12	1.488917
C11	H37	1.081660
C12	H39	1.081837
C12	H38	1.081840
C13	C14	1.483899
C14	C16	1.391059
C14	C15	1.389179
C15	H40	1.082524
C15	C17	1.386269
C16	C18	1.384497
C16	H41	1.082639
C17	C19	1.384691
C17	H42	1.081037
C18	C19	1.386289
C18	H43	1.081141
C20	H45	1.091534
C20	C21	1.500786
C20	H44	1.094292
C21	C23	1.387946
C21	C22	1.390645
C22	H46	1.083473
C22	C25	1.380561
C23	C26	1.386914
C23	H47	1.082918
C24	C25	1.395899
C24	C26	1.392954
C25	H48	1.084084
C26	H49	1.077352
C28	C29	1.496416
C28	C30	1.388001
C28	C31	1.386753
C30	C32	1.379796
C31	C33	1.380138
C32	H52	1.080908
C32	C34	1.386302
C33	H53	1.080780
C33	C34	1.386038
C34	H54	1.081067

Total SCF energy

	Value	Units
Total Energy	-2014.63011870	Eh
Nuclear Repulsion	3341.63392563	Eh
Electronic Energy	-5356.26404433	Eh
One Electron Energy	-9402.18946497	Eh
Two Electron Energy	4045.92542064	Eh
Potential Energy	-4022.36657774	Eh
Kinetic Energy	2007.73645904	Eh
Virial Ratio	2.00343355
Dispersion correction	-0.026022844	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.92628	27.81037	1.88410
y	6.13334	-6.34589	-0.21254
z	-14.96744	14.51386	-0.45358
μ [Debye]			4.95536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6301187	Eh
Final Single Point Energy	-2014.65614154
Nuclear Repulsion	3341.63392563	Eh
Dispersion correction	-0.026022844	Eh

Report data

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