Flucycloxuron_E_CONF386_gas

Title:	Flucycloxuron_E_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344081
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_CONF386_gas
Cl	-2.842138	-4.776247	-2.703782
F	6.266156	1.507024	-1.629435
F	6.336951	0.175885	2.841232
O	-4.231995	0.599665	0.278805
O	2.665378	3.019162	2.574374
O	4.096661	0.182581	-0.085249
N	-5.577994	0.731296	0.114185
N	1.984004	1.427718	1.071438
N	4.237297	1.831130	1.482969
C	-7.545909	-0.179644	-0.765985
C	-8.152067	-0.672592	-2.052359
C	-8.380557	-1.431690	-0.792091
C	-6.087846	-0.233240	-0.538773
C	-5.292093	-1.366409	-1.074446
C	-4.725462	-1.287307	-2.341516
C	-5.083387	-2.511139	-0.314806
C	-3.972136	-2.333206	-2.849573
C	-4.332743	-3.565093	-0.810544
C	-3.781044	-3.468044	-2.077836
C	-3.713444	1.723301	0.950965
C	-2.217725	1.608049	1.003971
C	-1.506593	2.367147	1.923962
C	-1.498015	0.798314	0.133082
C	0.589342	1.539373	1.104411
C	-0.122872	2.349884	1.985418
C	-0.116943	0.764248	0.186573
C	2.885934	2.150563	1.765333
C	6.250759	0.858906	0.611445
C	4.754926	0.906956	0.627108
C	6.951670	1.128232	-0.556007
C	6.992083	0.469737	1.716690
C	8.327086	1.043124	-0.627429
C	8.367948	0.363319	1.689365
C	9.026447	0.657115	0.505850
H	-8.005522	0.695559	-0.323107
H	-7.498183	-1.114809	-2.792891
H	-8.964259	-0.092274	-2.469158
H	-9.353792	-1.385633	-0.322144
H	-7.880351	-2.385258	-0.682910
H	-4.868830	-0.396267	-2.939428
H	-5.504603	-2.580657	0.679897
H	-3.533874	-2.265104	-3.835564
H	-4.172496	-4.451833	-0.213145
H	-4.001651	2.641362	0.424571
H	-4.124752	1.792898	1.965027
H	-2.041960	2.998241	2.624442
H	-2.008887	0.180412	-0.592370
H	0.385948	2.957649	2.715058
H	0.420788	0.122548	-0.502232
H	2.365438	0.750053	0.420524
H	4.878732	2.403043	2.011394
H	8.835175	1.274275	-1.553017
H	8.905574	0.051041	2.573497
H	10.104119	0.581974	0.464480

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	1.727642
F2	C30	1.328782
F3	C31	1.334219
O4	N7	1.362402
O4	C20	1.408280
O5	C27	1.207334
O6	C29	1.210572
N7	C13	1.271469
N8	C27	1.348137
N8	C24	1.399513
N8	H50	1.014106
N9	C27	1.417021
N9	H51	1.008839
N9	C29	1.361813
C10	C13	1.476633
C10	C11	1.505053
C10	H35	1.083220
C10	C12	1.504971
C11	H36	1.082362
C11	H37	1.081733
C11	C12	1.488863
C12	H38	1.081738
C12	H39	1.082321
C13	C14	1.484668
C14	C15	1.390250
C14	C16	1.389611
C15	C17	1.385470
C15	H40	1.082592
C16	C18	1.385656
C16	H41	1.082446
C17	C19	1.385623
C17	H42	1.081152
C18	H43	1.081144
C18	C19	1.385575
C20	C21	1.501089
C20	H45	1.096513
C20	H44	1.096809
C21	C22	1.388640
C21	C23	1.390000
C22	C25	1.385193
C22	H46	1.084237
C23	H47	1.081237
C23	C26	1.382527
C24	C25	1.392965
C24	C26	1.393587
C25	H48	1.077335
C26	H49	1.084152
C28	C31	1.386571
C28	C29	1.496687
C28	C30	1.388077
C30	C32	1.379896
C31	C33	1.380245
C32	H52	1.080879
C32	C34	1.386517
C33	C34	1.385873
C33	H53	1.080856
C34	H54	1.081080

Total SCF energy

	Value	Units
Total Energy	-2014.62968990	Eh
Nuclear Repulsion	3288.73465533	Eh
Electronic Energy	-5303.36434523	Eh
One Electron Energy	-9296.38187444	Eh
Two Electron Energy	3993.01752922	Eh
Potential Energy	-4022.35462300	Eh
Kinetic Energy	2007.72493310	Eh
Virial Ratio	2.00343910
Dispersion correction	-0.025190483	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-41.75482	42.85586	1.10104
y	6.55444	-6.65100	-0.09655
z	0.38289	-0.64382	-0.26093
μ [Debye]			2.88658

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.6296899	Eh
Final Single Point Energy	-2014.65488038
Nuclear Repulsion	3288.73465533	Eh
Dispersion correction	-0.025190483	Eh

Report data

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