Flucycloxuron_E_CONF343_gas

Title:	Flucycloxuron_E_CONF343_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/344102
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_CONF343_gas
Cl	-3.828859	-0.823044	-5.500642
F	6.345730	2.183963	1.091642
F	5.030141	-2.239318	1.780419
O	-4.753203	1.228360	0.422932
O	2.199445	1.768838	-1.095381
O	3.545835	0.224461	2.503991
N	-4.731243	0.068675	1.156008
N	1.515567	1.254219	1.031927
N	3.709758	0.906879	0.335816
C	-4.663055	-2.268735	1.129685
C	-5.213761	-3.516195	0.493203
C	-3.745745	-3.381643	0.697947
C	-4.642372	-0.969434	0.427194
C	-4.461427	-0.927992	-1.044884
C	-5.518143	-1.172546	-1.912064
C	-3.207843	-0.633540	-1.571757
C	-5.330781	-1.140685	-3.285412
C	-3.006559	-0.601758	-2.941146
C	-4.072343	-0.858655	-3.789788
C	-4.099629	2.252805	1.146574
C	-2.610227	2.062595	1.131693
C	-1.956958	1.411961	2.170831
C	-1.856500	2.445377	0.029273
C	0.148558	1.550531	0.998004
C	-0.598988	1.161052	2.109808
C	-0.494276	2.204421	-0.052638
C	2.403900	1.355067	0.019952
C	5.637481	-0.014759	1.433767
C	4.197203	0.387232	1.496794
C	6.665483	0.900273	1.265800
C	5.997819	-1.341203	1.628641
C	7.996045	0.533422	1.282122
C	7.313548	-1.755252	1.640480
C	8.307614	-0.803993	1.469481
H	-4.823353	-2.164212	2.195838
H	-5.585507	-3.463382	-0.521292
H	-5.771114	-4.186727	1.133590
H	-3.268401	-3.960202	1.477396
H	-3.129023	-3.219658	-0.176823
H	-6.504374	-1.379529	-1.516550
H	-2.381022	-0.418323	-0.906324
H	-6.157322	-1.329496	-3.956189
H	-2.029850	-0.373123	-3.344553
H	-4.379152	3.179235	0.641959
H	-4.479399	2.294592	2.172646
H	-2.518315	1.083601	3.036502
H	-2.342515	2.944510	-0.800792
H	-0.113919	0.647413	2.932101
H	0.053506	2.524273	-0.923540
H	1.872446	0.861583	1.896658
H	4.335622	0.981987	-0.452085
H	8.766058	1.281365	1.155551
H	7.550410	-2.800193	1.782457
H	9.344090	-1.111052	1.481861

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	1.728460
F2	C30	1.334329
F3	C31	1.328927
O4	C20	1.414321
O4	N7	1.372134
O5	C27	1.207053
O6	C29	1.210463
N7	C13	1.271510
N8	C24	1.399166
N8	C27	1.350333
N8	H50	1.014537
N9	C27	1.416301
N9	H51	1.009027
N9	C29	1.362169
C10	C13	1.477195
C10	C12	1.505463
C10	C11	1.504840
C10	H35	1.083191
C11	H37	1.081828
C11	C12	1.488320
C11	H36	1.081751
C12	H38	1.081725
C12	H39	1.082501
C13	C14	1.483736
C14	C16	1.391320
C14	C15	1.388689
C15	C17	1.386436
C15	H40	1.082555
C16	C18	1.384468
C16	H41	1.082937
C17	H42	1.081093
C17	C19	1.384775
C18	H43	1.081190
C18	C19	1.386393
C20	C21	1.501572
C20	H45	1.094895
C20	H44	1.091349
C21	C22	1.389206
C21	C23	1.389229
C22	C25	1.382303
C22	H46	1.082741
C23	C26	1.385793
C23	H47	1.083675
C24	C25	1.395216
C24	C26	1.394509
C25	H48	1.084105
C26	H49	1.077423
C28	C31	1.388263
C28	C29	1.496653
C28	C30	1.386465
C30	C32	1.380305
C31	C33	1.379391
C32	C34	1.385950
C32	H52	1.080907
C33	H53	1.080816
C33	C34	1.386471
C34	H54	1.081074

Total SCF energy

	Value	Units
Total Energy	-2014.62907384	Eh
Nuclear Repulsion	3412.10925036	Eh
Electronic Energy	-5426.73832420	Eh
One Electron Energy	-9543.10116219	Eh
Two Electron Energy	4116.36283799	Eh
Potential Energy	-4022.36045277	Eh
Kinetic Energy	2007.73137893	Eh
Virial Ratio	2.00343557
Dispersion correction	-0.027554584	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-25.59972	27.55048	1.95076
y	-7.06518	6.15989	-0.90529
z	11.51236	-10.84944	0.66292
μ [Debye]			5.72016

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2014.62907384	Eh
Final Single Point Energy	-2014.65662843
Nuclear Repulsion	3412.10925036	Eh
Dispersion correction	-0.027554584	Eh

Report data

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