pentoxazone_CONF43_gas

Title:	pentoxazone_CONF43_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362917
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_CONF43_gas
Cl	3.577908	-2.454706	0.764485
F	-1.328418	-2.713845	-0.281383
O	2.983124	0.449515	0.788071
O	-3.577772	0.478920	-1.222473
O	-2.200700	0.638212	1.966469
O	-1.932477	-0.426125	-2.451878
N	-1.701941	-0.019349	-0.186133
C	3.883138	0.735323	-0.296927
C	5.065684	1.470836	0.307216
C	3.294216	1.765297	-1.250703
C	4.576325	2.917013	0.493170
C	3.388262	3.088629	-0.481630
C	1.928013	-0.336412	0.501340
C	0.674679	0.220634	0.283415
C	-0.425786	-0.575927	0.017544
C	2.051907	-1.726392	0.448767
C	-0.267172	-1.950581	-0.033228
C	0.961371	-2.537361	0.178990
C	-2.509158	0.507639	0.814900
C	-3.759275	0.832037	0.099393
C	-2.351778	-0.041385	-1.410867
C	-4.909669	1.343833	0.539597
C	-6.074679	1.553857	-0.374145
C	-5.125393	1.739046	1.964937
H	4.169555	-0.195119	-0.796266
H	5.891201	1.432921	-0.406872
H	5.415679	1.004175	1.227971
H	2.287043	1.522814	-1.594593
H	3.924761	1.793186	-2.143384
H	5.373417	3.631659	0.292042
H	4.258132	3.085808	1.520786
H	2.467522	3.275519	0.071317
H	3.522213	3.934987	-1.154094
H	0.560306	1.295105	0.338253
H	1.064412	-3.612864	0.145519
H	-6.336965	2.613597	-0.405411
H	-5.901165	1.216264	-1.391830
H	-6.949247	1.029342	0.016428
H	-4.253118	1.607347	2.595321
H	-5.432994	2.785990	2.011887
H	-5.946679	1.155743	2.387474

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	1.720116
F2	C17	1.330562
O3	C13	1.346534
O3	C8	1.438378
O4	C21	1.345091
O4	C20	1.380205
O5	C19	1.199294
O6	C21	1.186399
N7	C21	1.386632
N7	C15	1.407066
N7	C19	1.389742
C8	C9	1.518019
C8	H25	1.094119
C8	C10	1.522289
C9	C11	1.538011
C9	H26	1.092171
C9	H27	1.089981
C10	C12	1.533468
C10	H28	1.091538
C10	H29	1.093272
C11	C12	1.546344
C11	H30	1.089278
C11	H31	1.088914
C12	H32	1.090156
C12	H33	1.089253
C13	C14	1.388754
C13	C16	1.396481
C14	C15	1.384276
C14	H34	1.081932
C15	C17	1.384706
C16	C18	1.385539
C17	C18	1.377921
C18	H35	1.080946
C19	C20	1.476474
C20	C22	1.333837
C22	C24	1.494766
C22	C23	1.495421
C23	H38	1.092031
C23	H37	1.086167
C23	H36	1.092163
C24	H39	1.084247
C24	H40	1.092206
C24	H41	1.092378

Total SCF energy

	Value	Units
Total Energy	-1573.88280973	Eh
Nuclear Repulsion	2244.54598620	Eh
Electronic Energy	-3818.42879592	Eh
One Electron Energy	-6617.58106679	Eh
Two Electron Energy	2799.15227086	Eh
Potential Energy	-3142.61661881	Eh
Kinetic Energy	1568.73380908	Eh
Virial Ratio	2.00328227
Dispersion correction	-0.020171667	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.22192	-0.16768	-0.38960
y	31.10075	-30.19576	0.90499
z	0.64732	-0.52090	0.12643
μ [Debye]			2.52493

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.88280973	Eh
Final Single Point Energy	-1573.90298139
Nuclear Repulsion	2244.5459862	Eh
Dispersion correction	-0.020171667	Eh

Report data

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