pyroxsulam_CONF55_octanol

Title:	pyroxsulam_CONF55_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/429171
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_CONF55_octanol
S	2.075006	1.079728	-1.068615
F	4.139324	-1.192480	-0.051662
F	3.544620	-2.464263	1.552367
F	2.275926	-2.300353	-0.154708
O	1.116778	2.899622	0.900033
O	2.883816	2.262912	-1.269387
O	2.388571	-0.134121	-1.782185
O	-4.489855	1.234975	-1.416123
O	-4.146854	-3.141814	0.315802
N	0.537987	1.532611	-1.496776
N	-2.533870	0.212727	-1.036888
N	-1.777756	1.256906	-1.429488
N	-0.484397	-0.482599	-0.765136
N	1.187853	1.616507	2.773649
N	-2.257726	-1.973096	-0.178603
C	1.971490	0.736986	0.682467
C	2.366477	-0.443083	1.315922
C	1.420418	1.757596	1.487128
C	-0.576821	0.764850	-1.239553
C	-1.749084	-0.833730	-0.631143
C	2.129823	-0.566223	2.678354
C	3.078595	-1.601941	0.641612
C	-3.888268	0.150737	-1.002102
C	1.522782	0.476642	3.349983
C	-4.441974	-1.012836	-0.540408
C	-3.564503	-2.045872	-0.135775
C	0.459257	3.913543	1.657912
C	-5.917368	1.261628	-1.398241
C	-3.322711	-4.206356	0.782156
H	0.391273	2.529518	-1.611255
H	2.401824	-1.451527	3.230747
H	1.308812	0.386015	4.407883
H	-5.511190	-1.147587	-0.474887
H	0.290695	4.730615	0.961613
H	1.079239	4.263626	2.482803
H	-0.497964	3.565334	2.046034
H	-6.332537	0.489023	-2.046646
H	-6.202041	2.239023	-1.776301
H	-6.298666	1.140933	-0.383455
H	-4.006343	-4.975661	1.132055
H	-2.684650	-3.888515	1.607186
H	-2.700827	-4.613067	-0.015705

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	1.787310
S1	O6	1.447207
S1	N10	1.658569
S1	O7	1.442544
F2	C22	1.331703
F3	C22	1.338003
F4	C22	1.328978
O5	C27	1.426447
O5	C18	1.319508
O8	C28	1.427874
O8	C23	1.307246
O9	C29	1.424762
O9	C26	1.320660
N10	H30	1.014127
N10	C19	1.377831
N11	C23	1.356262
N11	N12	1.347647
N11	C20	1.369522
N12	C19	1.311655
N13	C19	1.337813
N13	C20	1.319348
N14	C18	1.314963
N14	C24	1.320466
N15	C26	1.309502
N15	C20	1.327277
C16	C18	1.411667
C16	C17	1.396368
C17	C22	1.518143
C17	C21	1.388305
C21	H31	1.078372
C21	C24	1.380997
C23	C25	1.368815
C24	H32	1.083120
C25	C26	1.414513
C25	H33	1.079664
C27	H34	1.086670
C27	H35	1.089670
C27	H36	1.090028
C28	H38	1.085942
C28	H37	1.090740
C28	H39	1.090755
C29	H42	1.090292
C29	H41	1.090330
C29	H40	1.087020

Solvation input


CPCM Dielectric	-0.04969220Eh
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	-1943.85082691	Eh
Nuclear Repulsion	3283.60767739	Eh
Electronic Energy	-5227.45850430	Eh
One Electron Energy	-9204.22174401	Eh
Two Electron Energy	3976.76323970	Eh
Potential Energy	-3881.04294458	Eh
Kinetic Energy	1937.19211767	Eh
Virial Ratio	2.00343730
Dispersion correction	-0.021680697	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-36.11431	31.06949	-5.04482
y	8.93589	-8.33940	0.59649
z	7.45464	-4.84755	2.60709
μ [Debye]			14.51340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1943.85082691	Eh
Final Single Point Energy	-1943.87250761
CPCM Dielectric	-0.0496922	Eh
Nuclear Repulsion	3283.60767739	Eh
Dispersion correction	-0.021680697	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License