pyroxsulam_CONF42_octanol

Title:	pyroxsulam_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429180
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_CONF42_octanol
S	1.774649	1.663501	0.937688
F	3.682940	-2.468355	0.056355
F	3.925487	-0.677321	1.187579
F	2.095123	-1.833850	1.331683
O	1.223375	2.615625	-1.689630
O	1.921801	0.797110	2.081661
O	2.542917	2.885677	0.852162
O	-1.330563	-2.667576	0.547410
O	-5.742238	-1.146821	-0.165681
N	0.184284	2.131271	0.883067
N	-1.900892	-0.505164	0.532291
N	-0.650265	-0.060490	0.748405
N	-2.100190	1.667664	0.522942
N	1.576006	0.744992	-2.931039
N	-4.069351	0.358742	0.167671
C	1.991837	0.718424	-0.567484
C	2.459316	-0.593186	-0.655981
C	1.598071	1.352986	-1.765090
C	-0.850025	1.234135	0.729193
C	-2.774470	0.540816	0.396780
C	2.445013	-1.214138	-1.897885
C	3.033557	-1.387195	0.501828
C	-2.295785	-1.796232	0.414717
C	1.974309	-0.512802	-2.990869
C	-3.624525	-2.014819	0.170784
C	-4.468282	-0.884072	0.062205
C	0.691326	3.251332	-2.850280
C	-1.647528	-4.051163	0.402165
C	-6.648369	-0.055358	-0.295178
H	0.004875	3.084074	0.586381
H	2.788083	-2.227456	-2.036038
H	1.931114	-0.989060	-3.962826
H	-4.029164	-3.009848	0.062540
H	-0.195703	2.734534	-3.216792
H	1.430410	3.314833	-3.648358
H	0.418478	4.253568	-2.531254
H	-0.712200	-4.586654	0.535335
H	-2.045024	-4.259406	-0.592322
H	-2.359829	-4.373767	1.162412
H	-6.377944	0.596072	-1.126536
H	-6.700136	0.534748	0.620239
H	-7.620034	-0.501876	-0.489843

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	O6	1.442554
S1	N10	1.658630
S1	O7	1.446121
S1	C16	1.790498
F2	C22	1.337554
F3	C22	1.330306
F4	C22	1.329969
O5	C27	1.426292
O5	C18	1.319223
O8	C28	1.426841
O8	C23	1.307097
O9	C26	1.320581
O9	C29	1.424477
N10	H30	1.013925
N10	C19	1.377797
N11	C20	1.369517
N11	N12	1.344808
N11	C23	1.355220
N12	C19	1.310087
N13	C20	1.319226
N13	C19	1.339179
N14	C18	1.315135
N14	C24	1.320708
N15	C20	1.327539
N15	C26	1.309525
C16	C17	1.395238
C16	C18	1.411375
C17	C21	1.388565
C17	C22	1.516814
C21	H31	1.078701
C21	C24	1.381321
C23	C25	1.368515
C24	H32	1.083230
C25	H33	1.079598
C25	C26	1.415028
C27	H35	1.089590
C27	H36	1.086600
C27	H34	1.090060
C28	H39	1.090606
C28	H37	1.085967
C28	H38	1.091042
C29	H40	1.090251
C29	H42	1.086925
C29	H41	1.090364

Solvation input


CPCM Dielectric	-0.04870950Eh
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	-1943.85109717	Eh
Nuclear Repulsion	3322.12462847	Eh
Electronic Energy	-5265.97572564	Eh
One Electron Energy	-9280.65463179	Eh
Two Electron Energy	4014.67890615	Eh
Potential Energy	-3881.06905672	Eh
Kinetic Energy	1937.21795955	Eh
Virial Ratio	2.00342405
Dispersion correction	-0.022404854	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.12725	28.38118	-2.74607
y	-0.22250	-2.56704	-2.78954
z	-15.88043	12.65055	-3.22988
μ [Debye]			12.89935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85109717	Eh
Final Single Point Energy	-1943.87350203
CPCM Dielectric	-0.0487095	Eh
Nuclear Repulsion	3322.12462847	Eh
Dispersion correction	-0.022404854	Eh

Report data

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