pentoxazone_CONF4_octanol

Title:	pentoxazone_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/362908
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_CONF4_octanol
Cl	3.684158	-2.484743	0.629942
F	-1.327994	-2.916756	0.707944
O	3.066230	0.276295	0.264906
O	-3.803946	0.275212	0.975445
O	-1.621610	0.695660	-1.698199
O	-2.566933	-0.813009	2.488657
N	-1.741719	-0.217672	0.411633
C	2.982012	1.672922	-0.051869
C	2.505311	1.912039	-1.492337
C	4.415488	2.230951	0.007530
C	3.787746	2.049901	-2.305980
C	4.686409	2.848703	-1.368922
C	1.947695	-0.439944	0.399878
C	0.659431	0.081648	0.385162
C	-0.443223	-0.753321	0.497338
C	2.096170	-1.821140	0.578513
C	-0.262175	-2.115161	0.641535
C	1.003976	-2.658280	0.705342
C	-2.240097	0.466030	-0.690055
C	-3.616277	0.791120	-0.299939
C	-2.686891	-0.313512	1.410277
C	-4.592132	1.436183	-0.944625
C	-5.944617	1.622739	-0.342781
C	-4.414210	2.020885	-2.305410
H	2.333554	2.159980	0.681677
H	1.951546	2.854208	-1.520411
H	1.828430	1.139474	-1.861650
H	5.111078	1.410450	0.195053
H	4.538879	2.944059	0.822485
H	3.626220	2.535215	-3.269354
H	4.221865	1.065628	-2.503711
H	5.742029	2.812444	-1.640567
H	4.385160	3.899528	-1.381040
H	0.490204	1.144151	0.280912
H	1.130933	-3.725430	0.831617
H	-6.056183	1.204117	0.653758
H	-6.182353	2.687749	-0.296415
H	-6.696037	1.167214	-0.991738
H	-3.428582	1.874492	-2.733059
H	-5.153442	1.593240	-2.986179
H	-4.616243	3.093566	-2.264882

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	1.721836
F2	C17	1.335266
O3	C13	1.335042
O3	C8	1.434575
O4	C21	1.335472
O4	C20	1.388519
O5	C19	1.204828
O6	C21	1.194483
N7	C15	1.407252
N7	C19	1.389081
N7	C21	1.378341
C8	C9	1.536024
C8	C10	1.539408
C8	H25	1.093532
C9	C11	1.525012
C9	H26	1.093218
C9	H27	1.091520
C10	H29	1.089908
C10	C12	1.532852
C10	H28	1.091894
C11	H30	1.090738
C11	C12	1.524388
C11	H31	1.093778
C12	H33	1.093220
C12	H32	1.090614
C13	C14	1.389928
C13	C16	1.400592
C14	H34	1.080934
C14	C15	1.387661
C15	C17	1.381369
C16	C18	1.381947
C17	C18	1.379198
C18	H35	1.082069
C19	C20	1.466883
C20	C22	1.335672
C22	C23	1.492057
C22	C24	1.491733
C23	H38	1.092374
C23	H37	1.092206
C23	H36	1.086638
C24	H39	1.084333
C24	H41	1.092293
C24	H40	1.092150

Solvation input


CPCM Dielectric	-0.02831896Eh
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	-1573.90688565	Eh
Nuclear Repulsion	2243.55541312	Eh
Electronic Energy	-3817.46229878	Eh
One Electron Energy	-6615.95828387	Eh
Two Electron Energy	2798.49598510	Eh
Potential Energy	-3142.59291110	Eh
Kinetic Energy	1568.68602545	Eh
Virial Ratio	2.00332817
Dispersion correction	-0.019691502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.92636	-0.01246	-0.93881
y	34.09668	-31.78931	2.30737
z	-18.09760	16.70087	-1.39673
μ [Debye]			7.25914

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1573.90688565	Eh
Final Single Point Energy	-1573.92657715
CPCM Dielectric	-0.02831896	Eh
Nuclear Repulsion	2243.55541312	Eh
Dispersion correction	-0.019691502	Eh

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