pentoxazone_CONF1_gas

Title:	pentoxazone_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362923
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H17ClFNO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
pentoxazone_CONF1_gas
Cl	3.614540	-2.447334	0.308887
F	-1.350454	-2.487484	1.100408
O	3.081531	0.212885	-0.569432
O	-3.311846	1.455189	0.859628
O	-2.778114	-1.209653	-1.307176
O	-1.298575	1.773438	1.796975
N	-1.691939	0.094486	0.253142
C	3.059505	1.570168	-1.000948
C	4.444025	1.867949	-1.553310
C	2.951844	2.528863	0.181315
C	5.320948	2.105965	-0.314066
C	4.345657	2.489610	0.822145
C	1.954465	-0.383235	-0.171387
C	0.691209	0.193948	-0.189652
C	-0.422709	-0.513311	0.240795
C	2.065458	-1.706005	0.277016
C	-0.281219	-1.815758	0.676103
C	0.958683	-2.422038	0.690113
C	-2.783540	-0.323931	-0.499683
C	-3.859670	0.587651	-0.064444
C	-2.012453	1.173131	1.061632
C	-5.143529	0.654082	-0.418994
C	-6.067890	1.675126	0.163828
C	-5.753137	-0.280449	-1.413695
H	2.275686	1.708733	-1.754794
H	4.376723	2.774870	-2.158290
H	4.810255	1.073628	-2.203923
H	2.151103	2.286021	0.881519
H	2.734732	3.525566	-0.211821
H	6.060951	2.884240	-0.499422
H	5.874054	1.203115	-0.057214
H	4.373772	1.744538	1.616760
H	4.598286	3.444575	1.281588
H	0.548224	1.209571	-0.528341
H	1.061180	-3.441618	1.034402
H	-6.897858	1.177873	0.670259
H	-5.590542	2.346084	0.872128
H	-6.507576	2.275874	-0.635232
H	-6.598545	-0.799855	-0.957457
H	-6.156206	0.289277	-2.253973
H	-5.063387	-1.021344	-1.801985

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	C16	1.717626
F2	C17	1.332109
O3	C8	1.424398
O3	C13	1.335693
O4	C20	1.380812
O4	C21	1.344911
O5	C19	1.198573
O6	C21	1.187737
N7	C19	1.390472
N7	C15	1.407308
N7	C21	1.385590
C8	H25	1.096292
C8	C9	1.520090
C8	C10	1.525920
C9	C11	1.536675
C9	H26	1.092262
C9	H27	1.090123
C10	H29	1.093211
C10	C12	1.534574
C10	H28	1.091075
C11	H30	1.089804
C11	C12	1.545753
C11	H31	1.089512
C12	H32	1.089649
C12	H33	1.089434
C13	C14	1.388989
C13	C16	1.401109
C14	C15	1.387917
C14	H34	1.080113
C15	C17	1.380536
C16	C18	1.381414
C17	C18	1.380264
C18	H35	1.081011
C19	C20	1.475964
C20	C22	1.333571
C22	C23	1.495545
C22	C24	1.494791
C23	H36	1.092053
C23	H38	1.092117
C23	H37	1.086156
C24	H41	1.084182
C24	H40	1.092300
C24	H39	1.092085

Total SCF energy

	Value	Units
Total Energy	-1573.88616727	Eh
Nuclear Repulsion	2243.77675915	Eh
Electronic Energy	-3817.66292643	Eh
One Electron Energy	-6616.14442975	Eh
Two Electron Energy	2798.48150332	Eh
Potential Energy	-3142.62055088	Eh
Kinetic Energy	1568.73438361	Eh
Virial Ratio	2.00328404
Dispersion correction	-0.019869160	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96507	1.27725	-0.68782
y	26.32803	-25.41852	0.90951
z	-8.60396	7.94069	-0.66327
μ [Debye]			3.35307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88616727	Eh
Final Single Point Energy	-1573.90603643
Nuclear Repulsion	2243.77675915	Eh
Dispersion correction	-0.019869160	Eh

Report data

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