penoxsulam_CONF86_octanol

Title:	penoxsulam_CONF86_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429707
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_CONF86_octanol
S	-1.264278	1.265709	-1.195179
F	-4.541095	-1.474141	0.565486
F	-4.194292	-0.010403	-0.946736
F	-2.909948	-1.749816	-0.775650
F	1.817088	5.302278	1.989768
F	2.172421	3.782785	0.454213
O	-0.259273	2.620154	1.049177
O	-1.806796	0.260423	-2.078018
O	-1.494281	2.667740	-1.470980
O	0.390838	-4.046304	0.670533
O	4.416256	-1.793900	-2.142022
N	0.380850	1.078438	-1.187427
N	2.401231	-1.631174	-1.166302
N	0.406671	-1.159511	-0.417155
N	2.192893	-0.361100	-1.552100
N	3.556486	-3.609650	-1.013240
C	-1.749082	0.915446	0.492484
C	-2.697211	-0.047206	0.874513
C	-1.098117	1.675869	1.478300
C	-2.910168	-0.284603	2.224176
C	0.994027	-0.144554	-1.064796
C	-1.327721	1.420156	2.826835
C	-3.572222	-0.820896	-0.088666
C	1.315697	-2.111083	-0.487172
C	-2.217876	0.432878	3.185955
C	1.383737	-3.438940	0.000704
C	3.491073	-2.396073	-1.435325
C	0.403082	3.456101	1.975666
C	2.532348	-4.120366	-0.290380
C	1.198670	4.433746	1.147459
C	-0.384789	-3.283738	1.591249
C	5.562686	-2.563225	-2.509222
H	0.943200	1.905121	-1.351824
H	-3.625531	-1.023615	2.549636
H	-0.818787	1.983088	3.596850
H	-2.393452	0.227383	4.233084
H	-0.312744	4.009535	2.590734
H	1.069249	2.884511	2.630911
H	2.652093	-5.141206	0.052152
H	0.589452	4.998427	0.440133
H	0.231305	-2.610817	2.191044
H	-0.860152	-4.002966	2.255755
H	-1.158846	-2.710291	1.083668
H	6.172777	-1.904011	-3.119949
H	6.128622	-2.875613	-1.632056
H	5.281099	-3.440204	-3.091923

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	O9	1.447294
S1	N12	1.655771
S1	C17	1.790510
S1	O8	1.443721
F2	C23	1.339163
F3	C23	1.334224
F4	C23	1.331708
F5	C30	1.358776
F6	C30	1.361077
O7	C19	1.333972
O7	C28	1.412764
O10	C26	1.342911
O10	C31	1.425069
O11	C27	1.310724
O11	C32	1.428635
N12	H33	1.013247
N12	C21	1.373584
N13	N15	1.343627
N13	C27	1.358381
N13	C24	1.367448
N14	C21	1.339613
N14	C24	1.317847
N15	C21	1.312112
N16	C27	1.286547
N16	C29	1.353594
C17	C19	1.404931
C17	C18	1.404134
C18	C23	1.513920
C18	C20	1.386830
C19	C22	1.391637
C20	H34	1.078799
C20	C25	1.385304
C22	C25	1.376975
C22	H35	1.081124
C24	C26	1.416283
C25	H36	1.081450
C26	C29	1.366886
C28	C30	1.508203
C28	H38	1.095372
C28	H37	1.094077
C29	H39	1.083412
C30	H40	1.091018
C31	H43	1.088873
C31	H42	1.088498
C31	H41	1.091856
C32	H44	1.086168
C32	H45	1.089628
C32	H46	1.089919

Solvation input


CPCM Dielectric	-0.04871605Eh
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	-2165.62366997	Eh
Nuclear Repulsion	3875.45677305	Eh
Electronic Energy	-6041.08044302	Eh
One Electron Energy	-10692.80720323	Eh
Two Electron Energy	4651.72676021	Eh
Potential Energy	-4323.86557907	Eh
Kinetic Energy	2158.24190909	Eh
Virial Ratio	2.00342027
Dispersion correction	-0.026800568	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.51564	-18.81504	1.70060
y	-12.31154	12.30015	-0.01139
z	10.77655	-6.91906	3.85749
μ [Debye]			10.71554

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62366997	Eh
Final Single Point Energy	-2165.65047054
CPCM Dielectric	-0.04871605	Eh
Nuclear Repulsion	3875.45677305	Eh
Dispersion correction	-0.026800568	Eh

Report data

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