pyroxsulam_CONF61_octanol

Title:	pyroxsulam_CONF61_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429166
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_CONF61_octanol
S	2.044679	1.068732	-1.079264
F	4.112816	-1.212586	-0.102068
F	3.538010	-2.498213	1.499332
F	2.251992	-2.324609	-0.194297
O	1.117779	2.874056	0.916317
O	2.856952	2.249402	-1.278007
O	2.342705	-0.138775	-1.809295
O	-4.516285	1.331728	-1.145723
O	-4.188666	-3.181850	0.196568
N	0.503615	1.536585	-1.480558
N	-2.568334	0.245773	-0.948329
N	-1.809387	1.302105	-1.298197
N	-0.524027	-0.506620	-0.834188
N	1.209164	1.577321	2.779454
N	-2.299820	-2.006702	-0.280785
C	1.956866	0.708494	0.670498
C	2.354886	-0.477861	1.290293
C	1.422458	1.726009	1.490548
C	-0.611828	0.774245	-1.210368
C	-1.788059	-0.843591	-0.663757
C	2.135611	-0.610448	2.654850
C	3.060812	-1.630667	0.599351
C	-3.920297	0.206391	-0.849944
C	1.544680	0.431103	3.342738
C	-4.477030	-0.980693	-0.456839
C	-3.604493	-2.060035	-0.183739
C	0.483583	3.889635	1.691449
C	-5.939667	1.385216	-1.053237
C	-3.367193	-4.303211	0.507911
H	0.360092	2.537333	-1.562292
H	2.412459	-1.500833	3.196669
H	1.346295	0.335162	4.403235
H	-5.544541	-1.102659	-0.350780
H	-0.470396	3.548268	2.093333
H	0.311595	4.712587	1.002987
H	1.121077	4.227971	2.507767
H	-6.218732	2.397412	-1.330400
H	-6.274708	1.184416	-0.034780
H	-6.404834	0.680601	-1.743906
H	-4.049912	-5.093598	0.809035
H	-2.683411	-4.085299	1.328827
H	-2.792764	-4.633858	-0.357880

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	1.788617
S1	O6	1.446813
S1	N10	1.659759
S1	O7	1.442164
F2	C22	1.331725
F3	C22	1.338028
F4	C22	1.328767
O5	C27	1.426336
O5	C18	1.319311
O8	C28	1.427386
O8	C23	1.307314
O9	C26	1.320742
O9	C29	1.424501
N10	H30	1.014286
N10	C19	1.377816
N11	C23	1.356110
N11	N12	1.346939
N11	C20	1.369863
N12	C19	1.311677
N13	C19	1.337847
N13	C20	1.319232
N14	C18	1.314869
N14	C24	1.320483
N15	C26	1.309364
N15	C20	1.327175
C16	C18	1.411882
C16	C17	1.396425
C17	C22	1.518122
C17	C21	1.388408
C21	H31	1.078424
C21	C24	1.381021
C23	C25	1.368814
C24	H32	1.083151
C25	C26	1.414526
C25	H33	1.079678
C27	H35	1.086651
C27	H36	1.089608
C27	H34	1.090008
C28	H38	1.090792
C28	H37	1.085927
C28	H39	1.090819
C29	H41	1.090388
C29	H40	1.086965
C29	H42	1.090362

Solvation input


CPCM Dielectric	-0.04996742Eh
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	-1943.85095490	Eh
Nuclear Repulsion	3282.58221974	Eh
Electronic Energy	-5226.43317463	Eh
One Electron Energy	-9202.13720917	Eh
Two Electron Energy	3975.70403453	Eh
Potential Energy	-3881.04509028	Eh
Kinetic Energy	1937.19413538	Eh
Virial Ratio	2.00343632
Dispersion correction	-0.021666162	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.97283	30.97990	-4.99293
y	9.02992	-8.40819	0.62173
z	7.90939	-5.15347	2.75592
μ [Debye]			14.58181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.8509549	Eh
Final Single Point Energy	-1943.87262106
CPCM Dielectric	-0.04996742	Eh
Nuclear Repulsion	3282.58221974	Eh
Dispersion correction	-0.021666162	Eh

Report data

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