pentoxazone_CONF6_water

Title:	pentoxazone_CONF6_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362897
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_CONF6_water
Cl	3.708832	-2.422641	0.532894
F	-1.298260	-2.897310	0.623704
O	3.067229	0.346827	0.252411
O	-3.790950	0.277507	0.978919
O	-1.663227	0.705963	-1.741669
O	-2.512105	-0.803846	2.464639
N	-1.736873	-0.199311	0.371720
C	2.958103	1.754400	-0.018029
C	2.466309	2.020470	-1.453536
C	4.375281	2.305830	0.015958
C	3.715096	2.407647	-2.272735
C	4.908002	2.042116	-1.388630
C	1.955262	-0.387908	0.352768
C	0.662341	0.122466	0.339973
C	-0.432180	-0.724634	0.436629
C	2.115603	-1.771464	0.496001
C	-0.238953	-2.087004	0.557362
C	1.031177	-2.621274	0.605484
C	-2.263188	0.477657	-0.719780
C	-3.632280	0.792626	-0.306246
C	-2.659384	-0.301792	1.387866
C	-4.628709	1.423833	-0.933578
C	-5.966449	1.608086	-0.299432
C	-4.490060	1.997003	-2.303248
H	2.321786	2.210849	0.744977
H	1.722758	2.818076	-1.455516
H	1.970628	1.141817	-1.870504
H	4.974076	1.879746	0.822129
H	4.314150	3.383061	0.189658
H	3.716486	3.483330	-2.460106
H	3.741136	1.914829	-3.244675
H	5.171052	0.987845	-1.505517
H	5.799443	2.625830	-1.619093
H	0.482352	1.185079	0.255191
H	1.167737	-3.689380	0.710008
H	-6.191151	2.674066	-0.226251
H	-6.734071	1.173667	-0.942900
H	-6.059861	1.169224	0.689852
H	-3.511248	1.866510	-2.750680
H	-5.235263	1.545167	-2.960800
H	-4.714645	3.065001	-2.269063

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	1.721561
F2	C17	1.335338
O3	C8	1.437466
O3	C13	1.336554
O4	C21	1.335390
O4	C20	1.393619
O5	C19	1.206787
O6	C21	1.197159
N7	C15	1.407978
N7	C19	1.388044
N7	C21	1.376256
C8	C9	1.540563
C8	C10	1.521060
C8	H25	1.093354
C9	H26	1.090434
C9	C11	1.542875
C9	H27	1.091601
C10	C12	1.525190
C10	H29	1.092856
C10	H28	1.090878
C11	H31	1.090053
C11	H30	1.091881
C11	C12	1.529143
C12	H33	1.090185
C12	H32	1.092861
C13	C14	1.390068
C13	C16	1.400161
C14	C15	1.387407
C14	H34	1.081078
C15	C17	1.381291
C16	C18	1.382079
C17	C18	1.378764
C18	H35	1.081862
C19	C20	1.464455
C20	C22	1.335978
C22	C23	1.491857
C22	C24	1.491222
C23	H38	1.086282
C23	H37	1.091794
C23	H36	1.091861
C24	H39	1.084111
C24	H41	1.091891
C24	H40	1.091722

Solvation input


CPCM Dielectric	-0.03501038Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.89742516	Eh
Nuclear Repulsion	2247.32534530	Eh
Electronic Energy	-3821.22277046	Eh
One Electron Energy	-6623.63466655	Eh
Two Electron Energy	2802.41189609	Eh
Potential Energy	-3142.56974654	Eh
Kinetic Energy	1568.67232138	Eh
Virial Ratio	2.00333091
Dispersion correction	-0.019829925	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32028	0.22232	-1.09796
y	33.43484	-30.99232	2.44252
z	-17.39189	16.00016	-1.39173
μ [Debye]			7.67114

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.89742516	Eh
Final Single Point Energy	-1573.91725509
CPCM Dielectric	-0.03501038	Eh
Nuclear Repulsion	2247.3253453	Eh
Dispersion correction	-0.019829925	Eh

Report data

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