Triflumuron_CONF7_gas

Title:	Triflumuron_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/343366
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H10ClF3N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
Triflumuron_CONF7_gas
Cl	4.409911	-1.476953	-1.567955
F	-5.799850	-0.916654	-1.248054
F	-5.902506	1.223921	-1.268240
F	-7.413059	0.090260	-0.233003
O	-5.455310	0.191221	0.651001
O	2.256560	1.666456	0.121048
O	0.702199	-2.072031	0.929031
N	0.101692	0.103048	0.531689
N	2.330864	-0.565948	0.546780
C	-1.292465	0.050163	0.576926
C	-2.035562	-1.103709	0.822831
C	-1.965813	1.253045	0.359667
C	4.382854	0.653911	0.136477
C	-4.069688	0.154399	0.596219
C	-3.419729	-1.042526	0.824950
C	-3.345909	1.312000	0.371015
C	2.891391	0.637562	0.240304
C	0.970592	-0.920708	0.686595
C	5.148046	-0.236301	-0.613376
C	5.037931	1.678861	0.816950
C	6.529875	-0.126635	-0.655467
C	6.415715	1.785985	0.792490
C	7.161881	0.877913	0.056372
C	-6.122253	0.145761	-0.510792
H	-1.548350	-2.046475	1.006267
H	-1.403450	2.160756	0.176050
H	0.519836	1.008464	0.342800
H	-3.993262	-1.939131	1.018356
H	-3.847085	2.256876	0.213566
H	4.448480	2.394250	1.374333
H	2.937510	-1.364201	0.659037
H	7.102745	-0.822690	-1.251918
H	6.904762	2.580054	1.339361
H	8.240256	0.954446	0.024589

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	1.730688
F2	C24	1.332751
F3	C24	1.335831
F4	C24	1.321525
O5	C24	1.340389
O5	C14	1.387193
O6	C17	1.214848
O7	C18	1.206795
N8	C10	1.395893
N8	H27	1.015038
N8	C18	1.351688
N9	C17	1.362554
N9	H31	1.008875
N9	C18	1.412708
C10	C11	1.394304
C10	C12	1.395537
C11	C15	1.385520
C11	H25	1.076955
C12	C16	1.381401
C12	H26	1.083470
C13	C20	1.393805
C13	C17	1.495162
C13	C19	1.392938
C14	C16	1.383695
C14	C15	1.381084
C15	H28	1.081779
C16	H29	1.081091
C19	C21	1.386813
C20	C22	1.382159
C20	H30	1.081624
C21	H32	1.080938
C21	C23	1.383930
C22	H33	1.081101
C22	C23	1.386805
C23	H34	1.081554

Total SCF energy

	Value	Units
Total Energy	-1672.74005714	Eh
Nuclear Repulsion	2068.80506468	Eh
Electronic Energy	-3741.54512181	Eh
One Electron Energy	-6408.59901371	Eh
Two Electron Energy	2667.05389190	Eh
Potential Energy	-3340.29094976	Eh
Kinetic Energy	1667.55089262	Eh
Virial Ratio	2.00311185
Dispersion correction	-0.014543289	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.89656	-27.23642	2.66014
y	6.29257	-5.61141	0.68116
z	9.37850	-9.05510	0.32340
μ [Debye]			7.02792

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1672.74005714	Eh
Final Single Point Energy	-1672.75460043
Nuclear Repulsion	2068.80506468	Eh
Dispersion correction	-0.014543289	Eh

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