Flucycloxuron_E_CONF85_gas

Title:	Flucycloxuron_E_CONF85_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344068
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_CONF85_gas
Cl	-6.048729	-2.269886	-5.616453
F	6.626584	2.394971	1.542580
F	5.660877	-2.144257	1.022803
O	-4.263576	1.289235	-0.452883
O	2.382332	2.167739	3.152709
O	4.106907	0.132893	-0.019836
N	-4.272959	0.289028	0.477464
N	1.919289	1.327221	1.070798
N	4.023882	1.103511	2.040583
C	-4.487830	-2.001119	0.957273
C	-3.119088	-2.505192	1.359405
C	-3.991092	-1.817887	2.354187
C	-4.573370	-0.856945	0.015368
C	-4.939156	-1.167812	-1.384759
C	-5.873669	-0.416072	-2.094906
C	-4.364053	-2.272527	-2.009177
C	-6.224696	-0.757658	-3.389499
C	-4.691927	-2.612687	-3.310985
C	-5.623989	-1.850088	-3.995355
C	-3.597600	2.410015	0.088531
C	-2.145165	2.140466	0.366640
C	-1.539423	2.606695	1.522388
C	-1.368276	1.412887	-0.529590
C	0.566390	1.641593	0.899162
C	-0.199244	2.377033	1.798940
C	-0.035905	1.166009	-0.267743
C	2.696639	1.587487	2.142003
C	6.085833	0.139216	1.269540
C	4.644323	0.454469	1.016565
C	7.036468	1.126939	1.483568
C	6.545515	-1.170078	1.204288
C	8.381054	0.851399	1.626572
C	7.879097	-1.493166	1.352641
C	8.791501	-0.470023	1.558749
H	-5.244332	-2.762246	0.800658
H	-2.263607	-1.958033	0.983464
H	-2.973711	-3.574959	1.438718
H	-4.458527	-2.416719	3.124470
H	-3.719728	-0.817869	2.660790
H	-6.350706	0.436041	-1.632495
H	-3.640367	-2.874339	-1.474788
H	-6.959859	-0.174504	-3.926572
H	-4.228281	-3.464909	-3.788053
H	-3.712295	3.188473	-0.669713
H	-4.098917	2.755406	0.999317
H	-2.125743	3.162183	2.245037
H	-1.808822	1.021049	-1.437959
H	0.229966	2.755876	2.711442
H	0.546794	0.590648	-0.978253
H	2.363084	0.817724	0.314753
H	4.560319	1.307298	2.870362
H	9.084994	1.656812	1.781900
H	8.191423	-2.526781	1.305729
H	9.840375	-0.707253	1.670052

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	1.727598
F2	C30	1.333939
F3	C31	1.328362
O4	C20	1.411666
O4	N7	1.366034
O5	C27	1.207066
O6	C29	1.210931
N7	C13	1.271626
N8	C24	1.399509
N8	C27	1.348885
N8	H50	1.013975
N9	C29	1.361916
N9	C27	1.416366
N9	H51	1.008874
C10	H35	1.084499
C10	C11	1.513028
C10	C12	1.493885
C10	C13	1.484465
C11	H36	1.082849
C11	H37	1.082509
C11	C12	1.490762
C12	H38	1.081865
C12	H39	1.080592
C13	C14	1.480133
C14	C15	1.393821
C14	C16	1.393211
C15	C17	1.384150
C15	H40	1.080502
C16	H41	1.082345
C16	C18	1.384888
C17	H42	1.081194
C17	C19	1.386115
C18	C19	1.385157
C18	H43	1.081131
C20	C21	1.503186
C20	H45	1.095511
C20	H44	1.092742
C21	C23	1.391458
C21	C22	1.385657
C22	C25	1.387554
C22	H46	1.083771
C23	H47	1.082937
C23	C26	1.380118
C24	C26	1.396641
C24	C25	1.391642
C25	H48	1.077220
C26	H49	1.084160
C28	C30	1.387484
C28	C29	1.497108
C28	C31	1.389178
C30	C32	1.379958
C31	C33	1.380158
C32	C34	1.385360
C32	H52	1.080902
C33	H53	1.080791
C33	C34	1.386284
C34	H54	1.081112

Total SCF energy

	Value	Units
Total Energy	-2014.63114003	Eh
Nuclear Repulsion	3326.15121413	Eh
Electronic Energy	-5340.78235416	Eh
One Electron Energy	-9371.29707859	Eh
Two Electron Energy	4030.51472443	Eh
Potential Energy	-4022.34764524	Eh
Kinetic Energy	2007.71650521	Eh
Virial Ratio	2.00344403
Dispersion correction	-0.025700833	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.31944	21.20942	1.88998
y	-0.43233	-0.17076	-0.60309
z	13.65427	-13.13276	0.52152
μ [Debye]			5.21393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.63114003	Eh
Final Single Point Energy	-2014.65684086
Nuclear Repulsion	3326.15121413	Eh
Dispersion correction	-0.025700833	Eh

Report data

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