penoxsulam_CONF145_octanol

Title:	penoxsulam_CONF145_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429722
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_CONF145_octanol
S	-1.573237	1.316638	-1.230303
F	-4.868534	-1.096530	0.869413
F	-4.504226	0.401896	-0.600421
F	-3.528737	-1.533497	-0.728426
F	1.254956	4.760425	0.405339
F	3.012706	4.002487	1.467041
O	-0.080880	2.394145	0.921400
O	-2.256582	0.352371	-2.058076
O	-1.818681	2.732285	-1.404119
O	0.253813	-3.999710	0.300765
O	4.479162	-1.252295	-1.639561
N	0.049268	1.126552	-1.518320
N	2.302734	-1.351515	-1.108852
N	0.157016	-1.125863	-0.767842
N	2.031556	-0.098952	-1.514597
N	3.631217	-3.182223	-0.708163
C	-1.802263	0.878429	0.489063
C	-2.777748	-0.020873	0.950169
C	-0.910893	1.463338	1.401318
C	-2.765688	-0.399367	2.283447
C	0.741505	-0.034879	-1.279819
C	-0.911626	1.062768	2.734053
C	-3.909524	-0.564546	0.102976
C	1.169041	-1.964597	-0.656660
C	-1.823359	0.120890	3.156799
C	1.293956	-3.284046	-0.160497
C	3.507819	-1.976460	-1.142125
C	1.041922	2.792406	1.685183
C	2.549198	-3.822008	-0.206828
C	1.906492	3.625932	0.771140
C	-0.629626	-3.362683	1.221603
C	5.773472	-1.851591	-1.720647
H	0.586243	1.982822	-1.598391
H	-3.494506	-1.096471	2.667839
H	-0.215837	1.487497	3.444500
H	-1.823368	-0.196488	4.190613
H	0.741163	3.380853	2.558031
H	1.618017	1.925270	2.020393
H	2.716583	-4.827656	0.160138
H	2.222640	3.099361	-0.131045
H	-1.155000	-4.159547	1.744930
H	-1.359949	-2.737343	0.709367
H	-0.087182	-2.762715	1.955883
H	5.758781	-2.741698	-2.349134
H	6.414514	-1.099520	-2.171427
H	6.153599	-2.108841	-0.732368

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	1.789050
S1	O9	1.447243
S1	N12	1.658797
S1	O8	1.442907
F2	C23	1.337958
F3	C23	1.335083
F4	C23	1.332327
F5	C30	1.358449
F6	C30	1.360067
O7	C19	1.336280
O7	C28	1.415154
O10	C26	1.344186
O10	C31	1.426258
O11	C32	1.428625
O11	C27	1.309719
N12	H33	1.013880
N12	C21	1.372952
N13	C27	1.357900
N13	C24	1.365872
N13	N15	1.344277
N14	C24	1.319102
N14	C21	1.339401
N15	C21	1.312805
N16	C29	1.353302
N16	C27	1.287406
C17	C18	1.404612
C17	C19	1.403164
C18	C23	1.514673
C18	C20	1.386013
C19	C22	1.391632
C20	H34	1.079299
C20	C25	1.386144
C22	C25	1.377354
C22	H35	1.081320
C24	C26	1.415177
C25	H36	1.081434
C26	C29	1.366449
C28	C30	1.509212
C28	H38	1.093698
C28	H37	1.094801
C29	H39	1.083517
C30	H40	1.091405
C31	H43	1.092417
C31	H41	1.088522
C31	H42	1.089407
C32	H45	1.086162
C32	H46	1.089665
C32	H44	1.089726

Solvation input


CPCM Dielectric	-0.05484332Eh
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	-2165.62408610	Eh
Nuclear Repulsion	3907.00292550	Eh
Electronic Energy	-6072.62701161	Eh
One Electron Energy	-10754.59071345	Eh
Two Electron Energy	4681.96370184	Eh
Potential Energy	-4323.86584320	Eh
Kinetic Energy	2158.24175710	Eh
Virial Ratio	2.00342053
Dispersion correction	-0.027928380	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.82123	-22.55326	3.26797
y	-15.48518	14.21344	-1.27175
z	10.78242	-6.98868	3.79374
μ [Debye]			13.13138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.6240861	Eh
Final Single Point Energy	-2165.65201449
CPCM Dielectric	-0.05484332	Eh
Nuclear Repulsion	3907.0029255	Eh
Dispersion correction	-0.027928380	Eh

Report data

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