Flucycloxuron_E_CONF167_gas

Title:	Flucycloxuron_E_CONF167_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344141
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_CONF167_gas
Cl	-5.405746	-1.402701	-5.772099
F	5.462585	-1.219144	3.491356
F	6.454043	1.625950	-0.065018
O	-4.584097	1.362250	0.084934
O	2.205879	-0.039337	-1.034635
O	3.919990	1.162587	2.543628
N	-4.552441	0.211335	0.827080
N	1.733523	1.033048	0.936232
N	3.857685	0.207299	0.473953
C	-4.563224	-2.134359	0.897116
C	-3.181282	-2.567859	1.335762
C	-4.195427	-2.149273	2.344639
C	-4.693250	-0.857085	0.151156
C	-4.887699	-0.953521	-1.312486
C	-4.174641	-1.918164	-2.022796
C	-5.772904	-0.135473	-2.013230
C	-4.320026	-2.056755	-3.392394
C	-5.940190	-0.276717	-3.380125
C	-5.206677	-1.232410	-4.065112
C	-3.817864	2.344915	0.744580
C	-2.354962	1.996013	0.772974
C	-1.747497	1.381082	-0.315351
C	-1.573623	2.270473	1.886040
C	0.371872	1.330304	0.814028
C	-0.404317	1.044903	-0.308671
C	-0.228584	1.950306	1.908081
C	2.519333	0.389505	0.049152
C	5.912734	0.207012	1.703949
C	4.467527	0.586650	1.630742
C	6.360944	-0.672972	2.678132
C	6.865506	0.760056	0.863010
C	7.692091	-1.013075	2.807965
C	8.208079	0.455428	0.960223
C	8.609020	-0.439716	1.939787
H	-5.220166	-2.923422	0.547981
H	-2.365490	-1.885840	1.130539
H	-2.926720	-3.616727	1.252420
H	-4.651308	-2.914695	2.958459
H	-4.062343	-1.195917	2.835523
H	-3.482111	-2.565679	-1.501347
H	-6.355885	0.609992	-1.492579
H	-3.749036	-2.800102	-3.931034
H	-6.637177	0.356533	-3.911206
H	-3.990485	3.261053	0.174561
H	-4.190344	2.507673	1.762143
H	-2.333057	1.141531	-1.194640
H	-2.018596	2.731645	2.759828
H	0.026994	0.564770	-1.171200
H	0.357329	2.170696	2.793053
H	2.180046	1.310619	1.803465
H	4.406188	-0.290708	-0.210793
H	7.999430	-1.712035	3.573074
H	8.918878	0.912380	0.286321
H	9.655675	-0.695060	2.029802

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	1.726972
F2	C30	1.329167
F3	C31	1.334283
O4	N7	1.369813
O4	C20	1.409921
O5	C27	1.206960
O6	C29	1.210314
N7	C13	1.272093
N8	H50	1.014161
N8	C24	1.399067
N8	C27	1.348538
N9	C29	1.361608
N9	H51	1.008833
N9	C27	1.415924
C10	H35	1.084476
C10	C11	1.513306
C10	C12	1.493593
C10	C13	1.484854
C11	H36	1.082951
C11	H37	1.082530
C11	C12	1.490482
C12	H39	1.080540
C12	H38	1.081884
C13	C14	1.479648
C14	C16	1.394214
C14	C15	1.394105
C15	H40	1.082027
C15	C17	1.384248
C16	C18	1.384318
C16	H41	1.080121
C17	C19	1.385007
C17	H42	1.081077
C18	H43	1.081131
C18	C19	1.385856
C20	H44	1.092716
C20	C21	1.504201
C20	H45	1.095749
C21	C22	1.389822
C21	C23	1.387348
C22	C25	1.384628
C22	H46	1.083243
C23	H47	1.083599
C23	C26	1.382795
C24	C25	1.394409
C24	C26	1.393521
C25	H48	1.077271
C26	H49	1.083993
C28	C29	1.496031
C28	C30	1.387190
C28	C31	1.385933
C30	C32	1.380029
C31	C33	1.380127
C32	H52	1.080923
C32	C34	1.386807
C33	C34	1.386211
C33	H53	1.080826
C34	H54	1.081106

Total SCF energy

	Value	Units
Total Energy	-2014.63008798	Eh
Nuclear Repulsion	3366.67579751	Eh
Electronic Energy	-5381.30588548	Eh
One Electron Energy	-9452.39381524	Eh
Two Electron Energy	4071.08792975	Eh
Potential Energy	-4022.36418410	Eh
Kinetic Energy	2007.73409613	Eh
Virial Ratio	2.00343471
Dispersion correction	-0.026574710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.49477	22.44231	1.94754
y	-2.93634	2.42046	-0.51587
z	14.19350	-13.36504	0.82846
μ [Debye]			5.53704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63008798	Eh
Final Single Point Energy	-2014.65666269
Nuclear Repulsion	3366.67579751	Eh
Dispersion correction	-0.026574710	Eh

Report data

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