Flucycloxuron_E_CONF321_gas

Title:	Flucycloxuron_E_CONF321_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344112
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_CONF321_gas
Cl	-5.522727	-2.052531	4.309606
F	6.581769	2.391470	-0.016959
F	5.419390	-2.076443	-0.673852
O	-4.483005	1.377346	-0.895728
O	2.229111	1.846118	1.802653
O	3.997640	0.415160	-1.659911
N	-4.306495	0.430754	-1.867432
N	1.805399	1.417240	-0.408678
N	3.899038	1.029790	0.532695
C	-4.341869	-1.833711	-2.440912
C	-3.642890	-3.118610	-2.086447
C	-5.108250	-3.125353	-2.348946
C	-4.481755	-0.754483	-1.441450
C	-4.754779	-1.080417	-0.020064
C	-3.721259	-1.025467	0.909976
C	-6.030207	-1.422186	0.410700
C	-3.950412	-1.327781	2.241234
C	-6.274494	-1.721580	1.742160
C	-5.229033	-1.676273	2.648599
C	-3.729394	2.529903	-1.223756
C	-2.260785	2.308556	-1.005878
C	-1.682720	2.517453	0.239247
C	-1.453280	1.806811	-2.020463
C	0.450527	1.740682	-0.536887
C	-0.345739	2.248542	0.488167
C	-0.119581	1.528352	-1.793019
C	2.565164	1.473239	0.705318
C	5.954700	0.170242	-0.359910
C	4.522985	0.550316	-0.577937
C	6.944262	1.112768	-0.129318
C	6.355287	-1.152788	-0.476889
C	8.278631	0.776625	-0.021035
C	7.676000	-1.536606	-0.367385
C	8.632346	-0.557740	-0.143923
H	-4.167075	-1.453181	-3.439924
H	-3.315461	-3.251679	-1.063195
H	-2.974446	-3.539459	-2.825458
H	-5.470985	-3.545900	-3.277439
H	-5.767842	-3.282762	-1.506135
H	-2.727409	-0.735818	0.592385
H	-6.850777	-1.442288	-0.295147
H	-3.142492	-1.285077	2.958405
H	-7.270786	-1.982084	2.071259
H	-3.931492	2.830306	-2.256826
H	-4.106402	3.311761	-0.562439
H	-2.289490	2.902376	1.050450
H	-1.875446	1.618746	-2.999387
H	0.063008	2.432623	1.467723
H	0.487318	1.135206	-2.600693
H	2.263998	1.061271	-1.240401
H	4.428636	1.079452	1.390010
H	9.019181	1.545028	0.150546
H	7.945892	-2.579353	-0.457309
H	9.672459	-0.841001	-0.061963

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	1.728228
F2	C30	1.333831
F3	C31	1.329600
O4	N7	1.367992
O4	C20	1.415599
O5	C27	1.206696
O6	C29	1.210340
N7	C13	1.271599
N8	C24	1.398832
N8	C27	1.349580
N8	H50	1.014293
N9	H51	1.008925
N9	C29	1.361142
N9	C27	1.416215
C10	H35	1.083227
C10	C12	1.504705
C10	C11	1.505052
C10	C13	1.477574
C11	H37	1.081697
C11	C12	1.488701
C11	H36	1.082572
C12	H39	1.081744
C12	H38	1.081913
C13	C14	1.483615
C14	C16	1.388913
C14	C15	1.391459
C15	C17	1.384252
C15	H40	1.082820
C16	C18	1.386398
C16	H41	1.082571
C17	H42	1.081153
C17	C19	1.386458
C18	H43	1.081095
C18	C19	1.384440
C20	H45	1.091227
C20	H44	1.094678
C20	C21	1.501092
C21	C23	1.390394
C21	C22	1.388572
C22	C25	1.386287
C22	H46	1.083691
C23	H47	1.082536
C23	C26	1.381312
C24	C26	1.395699
C24	C25	1.393807
C25	H48	1.077260
C26	H49	1.084079
C28	C30	1.385915
C28	C31	1.387286
C28	C29	1.497264
C30	C32	1.380311
C31	C33	1.379707
C32	C34	1.385910
C32	H52	1.080878
C33	C34	1.386619
C33	H53	1.080856
C34	H54	1.081106

Total SCF energy

	Value	Units
Total Energy	-2014.62960285	Eh
Nuclear Repulsion	3372.89818745	Eh
Electronic Energy	-5387.52779030	Eh
One Electron Energy	-9464.68336991	Eh
Two Electron Energy	4077.15557961	Eh
Potential Energy	-4022.36767410	Eh
Kinetic Energy	2007.73807125	Eh
Virial Ratio	2.00343249
Dispersion correction	-0.026641823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.13869	24.13546	1.99677
y	-3.33707	2.60041	-0.73666
z	-17.23395	16.71647	-0.51748
μ [Debye]			5.56737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62960285	Eh
Final Single Point Energy	-2014.65624467
Nuclear Repulsion	3372.89818745	Eh
Dispersion correction	-0.026641823	Eh

Report data

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