pyroxsulam_CONF60_octanol

Title:	pyroxsulam_CONF60_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429167
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H13F3N6O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

42
pyroxsulam_CONF60_octanol
S	2.038761	1.073175	-1.073993
F	4.110990	-1.210271	-0.096577
F	3.531080	-2.491694	1.506238
F	2.243061	-2.310515	-0.184775
O	1.139172	2.893167	0.919740
O	2.845961	2.255982	-1.284144
O	2.338694	-0.135616	-1.801637
O	-4.521451	1.316492	-1.158663
O	-4.203337	-3.196113	0.183765
N	0.494338	1.531072	-1.464284
N	-2.575244	0.231434	-0.946812
N	-1.816242	1.288767	-1.293452
N	-0.530398	-0.517397	-0.819868
N	1.235268	1.603354	2.787287
N	-2.309287	-2.020456	-0.278204
C	1.964763	0.722197	0.676705
C	2.360937	-0.463643	1.298614
C	1.441215	1.745831	1.496424
C	-0.618659	0.762629	-1.197720
C	-1.795871	-0.856248	-0.657323
C	2.150472	-0.589507	2.664944
C	3.057696	-1.621560	0.607011
C	-3.927981	0.191474	-0.857751
C	1.568545	0.457378	3.352285
C	-4.486247	-0.995613	-0.468028
C	-3.614781	-2.074693	-0.190244
C	0.527785	3.920897	1.697581
C	-5.946018	1.369033	-1.079365
C	-3.389141	-4.322677	0.495853
H	0.345302	2.530655	-1.550336
H	2.425829	-1.478751	3.209198
H	1.376536	0.365481	4.414214
H	-5.554485	-1.117566	-0.369319
H	0.358749	4.742787	1.007151
H	1.179983	4.254627	2.504135
H	-0.425625	3.594608	2.112700
H	-6.403760	0.661479	-1.771694
H	-6.223040	2.379937	-1.362950
H	-6.289545	1.171674	-0.063265
H	-4.078229	-5.110781	0.788013
H	-2.710868	-4.112062	1.323047
H	-2.810464	-4.652018	-0.367346

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	C16	1.787066
S1	O6	1.447331
S1	N10	1.657480
S1	O7	1.442429
F2	C22	1.331774
F3	C22	1.337847
F4	C22	1.328614
O5	C27	1.426555
O5	C18	1.319157
O8	C28	1.427739
O8	C23	1.307065
O9	C26	1.320554
O9	C29	1.424591
N10	H30	1.014289
N10	C19	1.378522
N11	C23	1.356254
N11	N12	1.346921
N11	C20	1.369043
N12	C19	1.311560
N13	C19	1.337546
N13	C20	1.320100
N14	C18	1.314930
N14	C24	1.320438
N15	C26	1.309577
N15	C20	1.327670
C16	C18	1.412044
C16	C17	1.396403
C17	C22	1.518078
C17	C21	1.388162
C21	H31	1.078327
C21	C24	1.380958
C23	C25	1.368474
C24	H32	1.083054
C25	C26	1.414578
C25	H33	1.079698
C27	H34	1.086632
C27	H35	1.089618
C27	H36	1.089853
C28	H39	1.090606
C28	H38	1.085858
C28	H37	1.090633
C29	H41	1.090258
C29	H40	1.086880
C29	H42	1.090158

Solvation input


CPCM Dielectric	-0.05006627Eh
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	-1943.85108159	Eh
Nuclear Repulsion	3279.83470971	Eh
Electronic Energy	-5223.68579129	Eh
One Electron Energy	-9196.66640874	Eh
Two Electron Energy	3972.98061745	Eh
Potential Energy	-3881.04751463	Eh
Kinetic Energy	1937.19643305	Eh
Virial Ratio	2.00343520
Dispersion correction	-0.021597405	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.87595	30.88384	-4.99211
y	9.01821	-8.39488	0.62334
z	7.78559	-5.04474	2.74085
μ [Debye]			14.56209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85108159	Eh
Final Single Point Energy	-1943.87267899
CPCM Dielectric	-0.05006627	Eh
Nuclear Repulsion	3279.83470971	Eh
Dispersion correction	-0.021597405	Eh

Report data

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