penoxsulam_CONF67_octanol

Title:	penoxsulam_CONF67_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429714
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_CONF67_octanol
S	-1.617917	1.278505	-1.290798
F	-3.636615	-1.511373	-0.632573
F	-4.882329	-0.975040	1.011921
F	-4.524464	0.468634	-0.514124
F	1.733761	4.196377	-0.077867
F	3.393484	3.498561	1.176862
O	0.149836	2.171497	0.766035
O	-2.356852	0.319997	-2.075531
O	-1.879993	2.694915	-1.430149
O	0.422580	-3.987751	0.343431
O	4.571294	-0.749966	-0.882314
N	-0.014947	1.098978	-1.715501
N	2.361711	-1.121751	-0.803231
N	0.179223	-1.121507	-0.883154
N	2.043817	0.085301	-1.296319
N	3.783441	-2.750883	-0.042737
C	-1.733345	0.824530	0.442377
C	-2.744285	0.001607	0.967175
C	-0.750252	1.340560	1.300767
C	-2.698815	-0.352549	2.306654
C	0.732163	0.015132	-1.315593
C	-0.726563	0.973493	2.642667
C	-3.938809	-0.503986	0.186784
C	1.231007	-1.847789	-0.543525
C	-1.688869	0.118035	3.129049
C	1.405319	-3.133827	0.024639
C	3.612924	-1.584896	-0.558144
C	1.333269	2.474535	1.480987
C	2.703856	-3.508969	0.252309
C	2.289736	3.095027	0.491597
C	-0.935990	-3.565916	0.330619
C	5.915146	-1.167246	-0.642324
H	0.494655	1.974547	-1.776948
H	-3.456509	-0.990269	2.734871
H	0.032200	1.357288	3.310349
H	-1.669621	-0.172401	4.170443
H	1.129958	3.169087	2.302067
H	1.795373	1.569430	1.884922
H	2.907788	-4.475806	0.696921
H	2.600695	2.413954	-0.300947
H	-1.282566	-3.345465	-0.678369
H	-1.102255	-2.702034	0.975610
H	-1.506132	-4.406218	0.720843
H	6.092293	-1.344111	0.418463
H	6.159233	-2.066994	-1.206861
H	6.540654	-0.346591	-0.982127

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	C17	1.795359
S1	O9	1.447176
S1	N12	1.667967
S1	O8	1.442418
F2	C23	1.333228
F3	C23	1.339019
F4	C23	1.334261
F5	C30	1.358812
F6	C30	1.360400
O7	C19	1.336620
O7	C28	1.415451
O10	C26	1.340370
O10	C31	1.422611
O11	C32	1.427465
O11	C27	1.311742
N12	H33	1.014934
N12	C21	1.375799
N13	C24	1.368601
N13	C27	1.356505
N13	N15	1.342076
N14	C24	1.322529
N14	C21	1.335925
N15	C21	1.313671
N16	C29	1.351758
N16	C27	1.286175
C17	C18	1.405210
C17	C19	1.403422
C18	C20	1.386253
C18	C23	1.513777
C19	C22	1.391400
C20	H34	1.078961
C20	C25	1.384837
C22	H35	1.081119
C22	C25	1.376375
C24	C26	1.416718
C25	H36	1.081307
C26	C29	1.370680
C28	C30	1.509547
C28	H38	1.093581
C28	H37	1.094491
C29	H39	1.083532
C30	H40	1.090267
C31	H43	1.087862
C31	H41	1.089390
C31	H42	1.090848
C32	H46	1.086371
C32	H45	1.089875
C32	H44	1.089923

Solvation input


CPCM Dielectric	-0.04954673Eh
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	-2165.62190393	Eh
Nuclear Repulsion	3959.95076318	Eh
Electronic Energy	-6125.57266711	Eh
One Electron Energy	-10860.05316161	Eh
Two Electron Energy	4734.48049450	Eh
Potential Energy	-4323.86843547	Eh
Kinetic Energy	2158.24653154	Eh
Virial Ratio	2.00341730
Dispersion correction	-0.029141385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.08466	-22.07790	3.00675
y	-14.29800	12.90841	-1.38959
z	10.64199	-7.02086	3.62113
μ [Debye]			12.47402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62190393	Eh
Final Single Point Energy	-2165.65104531
CPCM Dielectric	-0.04954673	Eh
Nuclear Repulsion	3959.95076318	Eh
Dispersion correction	-0.029141385	Eh

Report data

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