penoxsulam_CONF87_octanol

Title:	penoxsulam_CONF87_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429706
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_CONF87_octanol
S	-0.864112	0.850794	1.862207
F	-4.623855	-1.464143	0.511868
F	-2.699007	-2.054180	1.207298
F	-3.769927	-0.431411	2.168502
F	2.019762	3.734837	0.130220
F	1.513611	5.492934	-1.070803
O	-0.516604	2.760147	-0.169896
O	-0.961941	2.124901	2.541305
O	-1.157877	-0.368821	2.577297
O	0.093452	-3.580453	-1.935776
O	4.784079	-1.974867	0.211357
N	0.702873	0.755929	1.335403
N	2.576312	-1.679859	-0.068338
N	0.458405	-1.151542	-0.047768
N	2.509586	-0.601193	0.729199
N	3.612051	-3.419990	-1.149595
C	-1.820294	0.900620	0.351195
C	-2.859471	0.012326	0.031785
C	-1.441413	1.888281	-0.573329
C	-3.423609	0.067917	-1.234273
C	1.225275	-0.335448	0.686863
C	-2.012413	1.916580	-1.841696
C	-3.469253	-0.987165	0.993962
C	1.332667	-2.012586	-0.531687
C	-2.983660	0.995144	-2.165127
C	1.239521	-3.121031	-1.408426
C	3.687120	-2.402419	-0.365804
C	-0.008757	3.728730	-1.065294
C	2.415719	-3.763820	-1.679972
C	0.989589	4.530353	-0.266861
C	-0.950172	-2.660634	-2.244453
C	5.978443	-2.724086	-0.016122
H	1.317832	1.522103	1.583703
H	-4.219465	-0.604232	-1.514879
H	-1.708187	2.651423	-2.574082
H	-3.427214	1.010922	-3.151361
H	0.477162	3.262745	-1.929290
H	-0.799732	4.397034	-1.418238
H	2.417087	-4.617725	-2.346847
H	0.558199	5.003570	0.616032
H	-1.622149	-3.185776	-2.920671
H	-0.576298	-1.767361	-2.748973
H	-1.505306	-2.370302	-1.353832
H	5.874788	-3.750345	0.336297
H	6.251619	-2.727490	-1.071037
H	6.751811	-2.221173	0.557321

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	O8	1.447098
S1	C17	1.788833
S1	O9	1.443992
S1	N12	1.655888
F2	C23	1.339040
F3	C23	1.333159
F4	C23	1.333721
F5	C30	1.360800
F6	C30	1.359222
O7	C28	1.413435
O7	C19	1.333484
O10	C26	1.342625
O10	C31	1.424956
O11	C27	1.311196
O11	C32	1.428139
N12	H33	1.013336
N12	C21	1.372812
N13	N15	1.343145
N13	C24	1.368230
N13	C27	1.358114
N14	C21	1.339321
N14	C24	1.319056
N15	C21	1.312199
N16	C29	1.353044
N16	C27	1.286629
C17	C19	1.404909
C17	C18	1.403915
C18	C20	1.387172
C18	C23	1.515454
C19	C22	1.391257
C20	C25	1.385566
C20	H34	1.078847
C22	H35	1.081174
C22	C25	1.377306
C24	C26	1.416333
C25	H36	1.081502
C26	C29	1.367610
C28	H38	1.094002
C28	C30	1.508903
C28	H37	1.095330
C29	H39	1.083456
C30	H40	1.090657
C31	H43	1.088886
C31	H42	1.091906
C31	H41	1.088392
C32	H44	1.090023
C32	H46	1.086212
C32	H45	1.089717

Solvation input


CPCM Dielectric	-0.04908429Eh
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	-2165.62360592	Eh
Nuclear Repulsion	3885.76195177	Eh
Electronic Energy	-6051.38555769	Eh
One Electron Energy	-10713.34345161	Eh
Two Electron Energy	4661.95789392	Eh
Potential Energy	-4323.85433252	Eh
Kinetic Energy	2158.23072661	Eh
Virial Ratio	2.00342544
Dispersion correction	-0.027165651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.52715	-15.97074	0.55640
y	-7.69731	8.75463	1.05732
z	-19.99066	15.80977	-4.18088
μ [Debye]			11.05238

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2165.62360592	Eh
Final Single Point Energy	-2165.65077157
CPCM Dielectric	-0.04908429	Eh
Nuclear Repulsion	3885.76195177	Eh
Dispersion correction	-0.027165651	Eh

Report data

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