cinosulfuron_CONF239_octanol

Title:	cinosulfuron_CONF239_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426793
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF239_octanol
S	-2.298388	-1.591868	-0.098774
O	-1.490679	0.955552	1.070188
O	-2.022900	-1.920448	1.286233
O	-2.981050	-2.556979	-0.935552
O	1.242712	2.695492	2.666414
O	-1.470764	-0.643225	-2.800400
O	2.976144	-1.565824	1.551362
O	5.127988	0.309429	-1.917801
N	-0.788138	-1.283759	-0.732287
N	0.726547	-0.485324	-2.304373
N	2.961052	-0.096760	-2.124894
N	1.792467	-1.040316	-0.316338
N	4.098813	-0.643111	-0.128667
C	-3.151750	-0.057498	-0.221537
C	-2.647983	1.084032	0.419263
C	-4.337273	-0.013730	-0.940756
C	-3.366629	2.271836	0.317045
C	-0.876363	2.105786	1.635424
C	-5.048181	1.170475	-1.025212
C	-4.555649	2.303442	-0.395495
C	0.446240	1.632328	2.220265
C	-0.585012	-0.805184	-1.993244
C	1.863659	-0.546502	-1.550229
C	0.821946	3.276500	3.879408
C	2.940778	-1.074942	0.338629
C	4.043103	-0.162153	-1.357621
C	1.783620	-2.113538	2.115448
C	6.345325	0.314077	-1.171425
H	-4.705856	-0.899887	-1.437719
H	-3.012632	3.177731	0.789048
H	0.019881	-1.350603	-0.102946
H	-1.523699	2.538023	2.404387
H	-0.694008	2.862733	0.865905
H	-5.973419	1.206575	-1.582635
H	-5.100122	3.236298	-0.458920
H	0.258071	0.908276	3.025080
H	1.013084	1.124914	1.436553
H	0.848593	-0.113601	-3.238242
H	-0.102240	3.855683	3.780630
H	0.671884	2.525697	4.663950
H	1.607597	3.957312	4.206617
H	1.011501	-1.354630	2.244190
H	2.069382	-2.489661	3.093495
H	1.397578	-2.936387	1.514146
H	6.254796	0.910193	-0.263984
H	7.085860	0.764868	-1.826193
H	6.658999	-0.696418	-0.911680

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	C14	1.759997
S1	N9	1.666471
S1	O3	1.449863
S1	O4	1.448331
O2	C18	1.421237
O2	C15	1.334003
O5	C24	1.409244
O5	C21	1.401333
O6	C22	1.209251
O7	C27	1.428390
O7	C25	1.308792
O8	C28	1.427938
O8	C26	1.308880
N9	C22	1.363931
N9	H31	1.026369
N10	C22	1.385388
N10	C23	1.365833
N10	H38	1.012514
N11	C26	1.328088
N11	C23	1.317869
N12	C23	1.330942
N12	C25	1.322422
N13	C25	1.321321
N13	C26	1.320891
C14	C15	1.402675
C14	C16	1.387320
C15	C17	1.392041
C16	C19	1.383786
C16	H29	1.080787
C17	C20	1.386536
C17	H30	1.081086
C18	C21	1.521670
C18	H33	1.094706
C18	H32	1.094156
C19	C20	1.386631
C19	H34	1.080782
C20	H35	1.081986
C21	H36	1.098811
C21	H37	1.092239
C24	H40	1.096234
C24	H39	1.095139
C24	H41	1.089871
C27	H42	1.090268
C27	H44	1.089804
C27	H43	1.086142
C28	H45	1.089495
C28	H47	1.089476
C28	H46	1.086428

Solvation input


CPCM Dielectric	-0.04771775Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75180712	Eh
Nuclear Repulsion	3063.27473383	Eh
Electronic Energy	-4845.02654094	Eh
One Electron Energy	-8532.93363896	Eh
Two Electron Energy	3687.90709802	Eh
Potential Energy	-3557.04853606	Eh
Kinetic Energy	1775.29672894	Eh
Virial Ratio	2.00363606
Dispersion correction	-0.025855406	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.29034	-5.94840	1.34194
y	16.76738	-14.13289	2.63448
z	17.98826	-16.30521	1.68305
μ [Debye]			8.64733

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75180712	Eh
Final Single Point Energy	-1781.77766252
CPCM Dielectric	-0.04771775	Eh
Nuclear Repulsion	3063.27473383	Eh
Dispersion correction	-0.025855406	Eh

Report data

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