Flucycloxuron_E_CONF241_gas

Title:	Flucycloxuron_E_CONF241_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344132
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_CONF241_gas
Cl	-5.074433	-1.208617	-5.431379
F	6.539731	2.187280	2.402676
F	5.660762	-1.970583	0.476868
O	-4.454142	1.348118	0.327851
O	2.423182	0.762992	-1.365155
O	4.001074	0.682486	2.459934
N	-4.511300	0.260929	1.158730
N	1.876024	1.083565	0.838605
N	4.037962	0.528990	0.187410
C	-4.886758	-2.038482	1.356929
C	-5.881707	-3.106961	0.990354
C	-4.423757	-3.380925	0.861291
C	-4.737463	-0.821760	0.533542
C	-4.836038	-0.911733	-0.944565
C	-6.051430	-0.753566	-1.597720
C	-3.691286	-1.149359	-1.697432
C	-6.131475	-0.842993	-2.978306
C	-3.756954	-1.241402	-3.078247
C	-4.981181	-1.089859	-3.709834
C	-3.682438	2.362169	0.933704
C	-2.214936	2.042668	0.896615
C	-1.443803	2.020285	2.048777
C	-1.596011	1.730578	-0.308756
C	0.514535	1.398438	0.785069
C	-0.096850	1.710083	1.997691
C	-0.251340	1.410611	-0.381062
C	2.700012	0.800796	-0.190906
C	6.051551	0.123788	1.431455
C	4.595654	0.466045	1.427650
C	6.974700	1.007350	1.974276
C	6.532986	-1.097054	0.983804
C	8.320028	0.711691	2.055185
C	7.867884	-1.440113	1.054992
C	8.755118	-0.520948	1.592927
H	-4.758029	-1.844305	2.414754
H	-6.452227	-2.985837	0.078578
H	-6.432180	-3.567422	1.799755
H	-3.948495	-4.033370	1.581369
H	-4.010468	-3.447136	-0.136714
H	-6.947669	-0.551070	-1.025536
H	-2.734907	-1.256451	-1.200950
H	-7.079996	-0.717180	-3.481563
H	-2.863272	-1.426553	-3.657919
H	-3.898700	3.262023	0.353426
H	-4.014000	2.537174	1.962648
H	-1.898460	2.240824	3.006902
H	-2.177486	1.727184	-1.223091
H	0.483318	1.700110	2.913237
H	0.191824	1.178434	-1.335267
H	2.301221	1.070907	1.759726
H	4.627692	0.349442	-0.611074
H	9.007814	1.433388	2.472788
H	8.199568	-2.406028	0.701382
H	9.805397	-0.769714	1.654349

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	1.728154
F2	C30	1.328518
F3	C31	1.334471
O4	N7	1.369528
O4	C20	1.410987
O5	C27	1.207031
O6	C29	1.210778
N7	C13	1.270522
N8	C27	1.348632
N8	C24	1.398450
N8	H50	1.014602
N9	C27	1.416726
N9	H51	1.008759
N9	C29	1.361315
C10	H35	1.083176
C10	C11	1.505307
C10	C12	1.504055
C10	C13	1.476708
C11	H36	1.082358
C11	H37	1.081746
C11	C12	1.489071
C12	H38	1.081698
C12	H39	1.082223
C13	C14	1.484120
C14	C15	1.388815
C14	C16	1.390587
C15	C17	1.385793
C15	H40	1.082425
C16	H41	1.082878
C16	C18	1.385436
C17	C19	1.385371
C17	H42	1.081105
C18	C19	1.385857
C18	H43	1.081188
C20	H44	1.092350
C20	C21	1.502338
C20	H45	1.095119
C21	C23	1.390463
C21	C22	1.386587
C22	H46	1.083215
C22	C25	1.383155
C23	C26	1.384105
C23	H47	1.083574
C24	C26	1.395197
C24	C25	1.393329
C25	H48	1.083937
C26	H49	1.077408
C28	C29	1.495590
C28	C31	1.386588
C28	C30	1.388359
C30	C32	1.379807
C31	C33	1.380112
C32	C34	1.386501
C32	H52	1.080874
C33	C34	1.386154
C33	H53	1.080762
C34	H54	1.081084

Total SCF energy

	Value	Units
Total Energy	-2014.62992878	Eh
Nuclear Repulsion	3355.20863939	Eh
Electronic Energy	-5369.83856817	Eh
One Electron Energy	-9429.39672103	Eh
Two Electron Energy	4059.55815287	Eh
Potential Energy	-4022.37785083	Eh
Kinetic Energy	2007.74792205	Eh
Virial Ratio	2.00342772
Dispersion correction	-0.026586769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.78705	27.64944	1.86239
y	-5.35151	4.72098	-0.63053
z	12.31112	-11.54290	0.76821
μ [Debye]			5.36568

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62992878	Eh
Final Single Point Energy	-2014.65651555
Nuclear Repulsion	3355.20863939	Eh
Dispersion correction	-0.026586769	Eh

Report data

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