pentoxazone_CONF2_octanol

Title:	pentoxazone_CONF2_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362911
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_CONF2_octanol
Cl	3.536145	-2.672702	0.253571
F	-1.438556	-2.589080	0.995291
O	3.103991	0.056749	-0.449472
O	-3.260247	1.434928	0.907237
O	-2.783379	-1.190504	-1.320239
O	-1.259352	1.655248	1.884041
N	-1.685676	0.038947	0.284868
C	3.114326	1.420422	-0.894278
C	4.527259	1.697483	-1.392517
C	2.900860	2.406834	0.273140
C	5.281781	2.148262	-0.147051
C	4.268391	3.064892	0.535222
C	1.951499	-0.525336	-0.114416
C	0.707365	0.096062	-0.119649
C	-0.432447	-0.602046	0.256668
C	2.009315	-1.876297	0.254929
C	-0.338138	-1.930518	0.622417
C	0.877752	-2.581895	0.614824
C	-2.780990	-0.319359	-0.488569
C	-3.830666	0.604893	-0.048148
C	-1.984098	1.099266	1.113959
C	-5.112177	0.724388	-0.403901
C	-6.003566	1.756035	0.201741
C	-5.754145	-0.162257	-1.416269
H	2.372262	1.534605	-1.690149
H	4.482184	2.520562	-2.110837
H	4.962966	0.841034	-1.909509
H	2.541109	1.882132	1.160243
H	2.138790	3.145678	0.022737
H	6.221851	2.650591	-0.378180
H	5.518456	1.290517	0.488116
H	4.464290	3.204698	1.598601
H	4.302816	4.053393	0.071879
H	0.599370	1.131224	-0.413185
H	0.938423	-3.624211	0.898661
H	-6.567118	2.262707	-0.583601
H	-6.739269	1.267379	0.845159
H	-5.483356	2.506390	0.791080
H	-6.019283	0.424632	-2.298682
H	-5.141991	-0.999067	-1.734228
H	-6.690062	-0.552500	-1.012179

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	1.722055
F2	C17	1.335537
O3	C8	1.434421
O3	C13	1.333913
O4	C20	1.388199
O4	C21	1.335649
O5	C19	1.204398
O6	C21	1.194738
N7	C19	1.387912
N7	C15	1.407924
N7	C21	1.378667
C8	C9	1.523609
C8	H25	1.094124
C8	C10	1.543192
C9	C11	1.524366
C9	H26	1.093378
C9	H27	1.091158
C10	C12	1.540087
C10	H28	1.091643
C10	H29	1.090570
C11	H30	1.090636
C11	C12	1.527307
C11	H31	1.093242
C12	H33	1.092248
C12	H32	1.090274
C13	C14	1.390695
C13	C16	1.401733
C14	C15	1.388575
C14	H34	1.081382
C15	C17	1.381124
C16	C18	1.381241
C17	C18	1.379398
C18	H35	1.081974
C19	C20	1.466299
C20	C22	1.335331
C22	C23	1.491869
C22	C24	1.491024
C23	H38	1.086725
C23	H36	1.091361
C23	H37	1.092717
C24	H40	1.084473
C24	H39	1.092424
C24	H41	1.091567

Solvation input


CPCM Dielectric	-0.02814731Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1573.90739320	Eh
Nuclear Repulsion	2237.96759941	Eh
Electronic Energy	-3811.87499261	Eh
One Electron Energy	-6604.92317548	Eh
Two Electron Energy	2793.04818287	Eh
Potential Energy	-3142.59214344	Eh
Kinetic Energy	1568.68475025	Eh
Virial Ratio	2.00332931
Dispersion correction	-0.019622621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77796	0.47304	-1.30492
y	28.25679	-26.85539	1.40140
z	-8.20473	7.24487	-0.95987
μ [Debye]			5.44449

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.9073932	Eh
Final Single Point Energy	-1573.92701582
CPCM Dielectric	-0.02814731	Eh
Nuclear Repulsion	2237.96759941	Eh
Dispersion correction	-0.019622621	Eh

Report data

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