pentoxazone_CONF5_gas

Title:	pentoxazone_CONF5_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362914
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_CONF5_gas
Cl	3.650103	-2.450638	0.169257
F	-1.363011	-2.768326	0.325983
O	3.111436	0.341497	0.349344
O	-3.452903	1.080868	1.142175
O	-2.494285	-0.742884	-1.656444
O	-1.637787	1.003370	2.459011
N	-1.716362	-0.046306	0.397592
C	3.087147	1.764904	0.345440
C	2.785273	2.313604	-1.048258
C	4.518907	2.213781	0.584538
C	4.114125	2.200086	-1.821748
C	5.210302	1.969843	-0.758407
C	1.971069	-0.352326	0.317951
C	0.696068	0.196086	0.362600
C	-0.430291	-0.616005	0.361029
C	2.085474	-1.746659	0.244866
C	-0.284594	-1.987636	0.306904
C	0.969647	-2.560215	0.238620
C	-2.656892	-0.163720	-0.619728
C	-3.811751	0.593085	-0.098675
C	-2.198496	0.708263	1.454763
C	-5.009548	0.834738	-0.633354
C	-6.040866	1.648296	0.081321
C	-5.413670	0.313838	-1.974981
H	2.401672	2.129863	1.118825
H	2.486096	3.359420	-0.944967
H	1.960098	1.802682	-1.546753
H	4.985972	1.697368	1.423491
H	4.504404	3.280030	0.824077
H	4.299138	3.104355	-2.401261
H	4.084660	1.376534	-2.533971
H	5.577802	0.944831	-0.805519
H	6.071420	2.622401	-0.899722
H	0.552963	1.266002	0.406233
H	1.072744	-3.635120	0.189943
H	-5.707008	2.039608	1.037976
H	-6.349910	2.488303	-0.544347
H	-6.934740	1.044384	0.252169
H	-4.653850	-0.288023	-2.460838
H	-6.320222	-0.287274	-1.876481
H	-5.665539	1.148875	-2.632507

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	1.717372
F2	C17	1.331474
O3	C8	1.423620
O3	C13	1.335220
O4	C21	1.345393
O4	C20	1.380729
O5	C19	1.198604
O6	C21	1.187433
N7	C21	1.385438
N7	C15	1.407079
N7	C19	1.390440
C8	C10	1.519406
C8	H25	1.095991
C8	C9	1.527938
C9	H27	1.091079
C9	C11	1.541759
C9	H26	1.092661
C10	C12	1.530044
C10	H29	1.092921
C10	H28	1.090263
C11	H30	1.089847
C11	C12	1.544445
C11	H31	1.089205
C12	H33	1.089645
C12	H32	1.089920
C13	C14	1.388660
C13	C16	1.400926
C14	C15	1.388589
C14	H34	1.080325
C15	C17	1.380409
C16	C18	1.380935
C17	C18	1.380446
C18	H35	1.080934
C19	C20	1.475788
C20	C22	1.333790
C22	C23	1.495411
C22	C24	1.494863
C23	H38	1.092204
C23	H37	1.092053
C23	H36	1.086174
C24	H39	1.084260
C24	H40	1.092188
C24	H41	1.092275

Total SCF energy

	Value	Units
Total Energy	-1573.88605347	Eh
Nuclear Repulsion	2242.72082428	Eh
Electronic Energy	-3816.60687775	Eh
One Electron Energy	-6613.97147401	Eh
Two Electron Energy	2797.36459626	Eh
Potential Energy	-3142.62333447	Eh
Kinetic Energy	1568.73728101	Eh
Virial Ratio	2.00328211
Dispersion correction	-0.019749471	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70160	1.11686	-0.58474
y	28.51739	-27.37226	1.14513
z	-11.61230	10.92351	-0.68879
μ [Debye]			3.70762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88605347	Eh
Final Single Point Energy	-1573.90580294
Nuclear Repulsion	2242.72082428	Eh
Dispersion correction	-0.019749471	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License