Flucycloxuron_E_CONF156_gas

Title:	Flucycloxuron_E_CONF156_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344144
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_CONF156_gas
Cl	-4.759463	-2.616687	-5.742596
F	5.521709	-1.962897	1.454798
F	6.340190	2.608877	1.068908
O	-4.487625	1.258176	-0.476894
O	2.167156	2.266162	3.203718
O	3.850507	0.129328	0.076802
N	-4.682054	0.286509	0.464084
N	1.662656	1.256038	1.207782
N	3.816874	1.223205	2.077591
C	-4.988427	-1.981244	0.986158
C	-3.773149	-2.412136	1.776326
C	-4.901840	-1.712837	2.453095
C	-4.844979	-0.884530	-0.006414
C	-4.836762	-1.271328	-1.434785
C	-5.483352	-0.532767	-2.425601
C	-4.177220	-2.441511	-1.808751
C	-5.468193	-0.947917	-3.746081
C	-4.141352	-2.858087	-3.128487
C	-4.789967	-2.105341	-4.093286
C	-3.828188	2.352406	0.120881
C	-2.393658	2.047264	0.451119
C	-1.813070	2.499938	1.625241
C	-1.602837	1.316212	-0.430106
C	0.306590	1.548470	1.030291
C	-0.478200	2.267720	1.926392
C	-0.276008	1.068906	-0.144736
C	2.468600	1.636061	2.219611
C	5.885997	0.328693	1.257007
C	4.418790	0.547506	1.060714
C	6.388318	-0.956465	1.399488
C	6.803186	1.366598	1.218634
C	7.739054	-1.213037	1.512771
C	8.164001	1.157539	1.320216
C	8.620217	-0.143148	1.467522
H	-5.656925	-2.775770	0.673562
H	-2.860205	-1.852814	1.615808
H	-3.630403	-3.470394	1.954372
H	-5.549808	-2.292109	3.097323
H	-4.752488	-0.689187	2.765309
H	-6.023022	0.367225	-2.171513
H	-3.670698	-3.034750	-1.058749
H	-5.981777	-0.371450	-4.502848
H	-3.614393	-3.760995	-3.403747
H	-3.889543	3.151341	-0.622270
H	-4.365251	2.684607	1.015588
H	-2.413561	3.051632	2.339065
H	-2.025665	0.929001	-1.348700
H	-0.065608	2.638465	2.850099
H	0.320861	0.498464	-0.847413
H	2.107287	0.726187	0.465670
H	4.386170	1.506412	2.860865
H	8.089532	-2.228567	1.631953
H	8.846122	1.994994	1.278731
H	9.682406	-0.326713	1.549899

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	1.727029
F2	C30	1.329276
F3	C31	1.334182
O4	C20	1.410507
O4	N7	1.366521
O5	C27	1.206798
O6	C29	1.210744
N7	C13	1.272496
N8	C24	1.398547
N8	C27	1.348244
N8	H50	1.014480
N9	C27	1.417202
N9	H51	1.008872
N9	C29	1.361217
C10	H35	1.084379
C10	C11	1.512261
C10	C12	1.493802
C10	C13	1.486122
C11	H36	1.082624
C11	H37	1.082583
C11	C12	1.490295
C12	H38	1.081873
C12	H39	1.080575
C13	C14	1.479839
C14	C15	1.394728
C14	C16	1.394337
C15	C17	1.384286
C15	H40	1.079718
C16	C18	1.384386
C16	H41	1.082128
C17	H42	1.081101
C17	C19	1.385703
C18	H43	1.081063
C18	C19	1.384978
C20	C21	1.503345
C20	H45	1.095123
C20	H44	1.092856
C21	C22	1.385842
C21	C23	1.391543
C22	C25	1.387982
C22	H46	1.083744
C23	H47	1.082835
C23	C26	1.379519
C24	C25	1.391479
C24	C26	1.396456
C25	H48	1.077459
C26	H49	1.084164
C28	C29	1.496364
C28	C30	1.387176
C28	C31	1.385624
C30	C32	1.379547
C31	C33	1.380522
C32	H52	1.080898
C32	C34	1.386780
C33	C34	1.386225
C33	H53	1.080898
C34	H54	1.081077

Total SCF energy

	Value	Units
Total Energy	-2014.63090254	Eh
Nuclear Repulsion	3338.31994639	Eh
Electronic Energy	-5352.95084893	Eh
One Electron Energy	-9395.57673312	Eh
Two Electron Energy	4042.62588419	Eh
Potential Energy	-4022.35931292	Eh
Kinetic Energy	2007.72841038	Eh
Virial Ratio	2.00343796
Dispersion correction	-0.025782881	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-23.91740	25.73751	1.82011
y	0.00955	-0.50523	-0.49568
z	14.71209	-14.23365	0.47844
μ [Debye]			4.94667

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63090254	Eh
Final Single Point Energy	-2014.65668542
Nuclear Repulsion	3338.31994639	Eh
Dispersion correction	-0.025782881	Eh

Report data

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