penoxsulam_CONF81_octanol

Title:	penoxsulam_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429709
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H14F5N5O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
penoxsulam_CONF81_octanol
S	-1.665618	1.193448	1.536555
F	-4.489166	0.190650	0.666644
F	-4.728352	-1.044354	-1.055111
F	-3.404824	-1.681317	0.487600
F	2.123247	1.580031	-1.602297
F	3.087509	3.543993	-1.504032
O	-0.186318	2.686239	-0.352355
O	-2.014401	2.545425	1.916071
O	-2.307099	0.075712	2.184396
O	0.276483	-3.780065	-0.217400
O	4.552381	-0.586808	0.547472
N	-0.035187	1.059166	1.861630
N	2.353763	-1.025296	0.690638
N	0.184226	-1.122530	0.930654
N	2.025589	0.157778	1.235089
N	3.748225	-2.612134	-0.206093
C	-1.801453	1.011163	-0.243321
C	-2.706674	0.141271	-0.876305
C	-0.926156	1.790297	-1.019571
C	-2.648328	-0.006408	-2.251676
C	0.723382	0.028469	1.353805
C	-0.873847	1.609568	-2.399495
C	-3.822042	-0.603118	-0.172797
C	1.240396	-1.784551	0.506908
C	-1.723522	0.707203	-2.996934
C	1.398123	-3.068824	-0.067328
C	3.592171	-1.452017	0.320207
C	0.821567	3.459711	-0.975785
C	2.674454	-3.423515	-0.401308
C	2.156958	2.750529	-0.907698
C	0.395489	-5.074439	-0.780372
C	5.875976	-0.967171	0.171887
H	0.447903	1.944342	1.971365
H	-3.325526	-0.669625	-2.767018
H	-0.189782	2.168999	-3.019756
H	-1.682294	0.567924	-4.068638
H	0.571549	3.736810	-2.001971
H	0.887665	4.380187	-0.395430
H	2.897790	-4.383687	-0.847000
H	2.480459	2.533998	0.110389
H	0.800008	-5.038621	-1.795222
H	-0.609876	-5.486989	-0.816491
H	1.022798	-5.725408	-0.165788
H	5.946537	-1.151398	-0.900072
H	6.508836	-0.125000	0.437023
H	6.203715	-1.853356	0.715274

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	N12	1.667936
S1	O8	1.446901
S1	C17	1.794335
S1	O9	1.442404
F2	C23	1.334085
F3	C23	1.339614
F4	C23	1.331431
F5	C30	1.361495
F6	C30	1.360560
O7	C19	1.339869
O7	C28	1.415188
O10	C31	1.416511
O10	C26	1.336586
O11	C32	1.427461
O11	C27	1.312341
N12	H33	1.014374
N12	C21	1.376826
N13	C27	1.361236
N13	C24	1.360078
N13	N15	1.343052
N14	C24	1.316559
N14	C21	1.339606
N15	C21	1.313985
N16	C29	1.359938
N16	C27	1.283439
C17	C19	1.405617
C17	C18	1.405989
C18	C20	1.384507
C18	C23	1.514293
C19	C22	1.392691
C20	H34	1.078903
C20	C25	1.385610
C22	H35	1.079644
C22	C25	1.375916
C24	C26	1.415621
C25	H36	1.081503
C26	C29	1.366151
C28	H37	1.091948
C28	H38	1.090164
C28	C30	1.513553
C29	H39	1.081874
C30	H40	1.089972
C31	H42	1.087318
C31	H43	1.093156
C31	H41	1.093087
C32	H45	1.086306
C32	H46	1.089957
C32	H44	1.089961

Solvation input


CPCM Dielectric	-0.05464370Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2165.62592087	Eh
Nuclear Repulsion	3956.91224021	Eh
Electronic Energy	-6122.53816109	Eh
One Electron Energy	-10856.46640573	Eh
Two Electron Energy	4733.92824465	Eh
Potential Energy	-4323.86050941	Eh
Kinetic Energy	2158.23458854	Eh
Virial Ratio	2.00342471
Dispersion correction	-0.027389121	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.54004	-24.04951	3.49054
y	-10.71301	10.44216	-0.27085
z	-9.48759	6.07603	-3.41156
μ [Debye]			12.42519

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62592087	Eh
Final Single Point Energy	-2165.65330999
CPCM Dielectric	-0.0546437	Eh
Nuclear Repulsion	3956.91224021	Eh
Dispersion correction	-0.027389121	Eh

Report data

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