foramsulfuron_CONF167_octanol

Title:	foramsulfuron_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428066
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H20N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
foramsulfuron_CONF167_octanol
S	-0.993917	1.305662	-1.427321
O	-1.607666	1.289564	-2.736476
O	-0.525292	2.555647	-0.859805
O	0.395672	0.742388	1.637247
O	-0.670780	-1.521531	-2.247643
O	-6.261285	-2.355552	1.319712
O	5.517694	-2.949064	0.123945
O	4.211068	1.500684	0.316177
N	0.355386	0.336438	-1.433331
N	-0.846531	2.506997	2.324908
N	-5.122552	-1.492696	-0.472269
N	1.449322	-1.709596	-1.502218
N	3.482353	-2.327524	-0.698794
N	2.818937	-0.067191	-0.590881
C	-2.096578	0.535662	-0.271830
C	-1.888476	0.690575	1.096400
C	-3.170434	-0.174689	-0.771712
C	-4.072133	-0.782489	0.101649
C	-2.800749	0.087827	1.949512
C	-0.669989	1.342606	1.687072
C	-3.877301	-0.644042	1.475092
C	-2.001696	3.359041	2.145755
C	0.278187	3.130499	2.988677
C	0.306609	-0.991854	-1.764889
C	2.632969	-1.337524	-0.902263
C	-6.103762	-2.206151	0.126210
C	4.628295	-2.003342	-0.118206
C	3.973655	0.244679	-0.011556
C	4.946476	-0.703615	0.258426
C	5.206579	-4.292562	-0.233556
C	3.209097	2.482286	0.060575
H	-3.316859	-0.263225	-1.840140
H	-2.674173	0.185415	3.020151
H	-4.552265	-1.095275	2.183461
H	-5.151749	-1.495168	-1.481764
H	-2.779040	2.870317	1.566319
H	-1.719458	4.274149	1.620463
H	-2.423613	3.636197	3.112689
H	0.807163	3.815808	2.321106
H	-0.084549	3.702631	3.842176
H	0.979954	2.384799	3.351103
H	1.385057	-2.690362	-1.741592
H	-6.771144	-2.656004	-0.620887
H	5.884454	-0.451012	0.731063
H	4.321552	-4.655671	0.289454
H	6.067529	-4.883072	0.069132
H	5.057569	-4.401103	-1.308051
H	2.980801	2.561475	-1.003085
H	3.629191	3.425464	0.400860
H	2.298282	2.274802	0.622271
H	1.196140	0.671460	-0.941889

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	C15	1.773110
S1	N9	1.661340
S1	O3	1.450568
S1	O2	1.445972
O4	C20	1.224082
O5	C24	1.211981
O6	C26	1.213087
O7	C30	1.424636
O7	C27	1.320628
O8	C31	1.425770
O8	C28	1.319592
N9	C24	1.369916
N9	H51	1.029865
N10	C23	1.447182
N10	C22	1.446541
N10	C20	1.339331
N11	C18	1.391817
N11	C26	1.352763
N11	H35	1.009920
N12	C25	1.378189
N12	C24	1.374752
N12	H42	1.011599
N13	C27	1.324900
N13	C25	1.320209
N14	C28	1.329005
N14	C25	1.321094
C15	C16	1.392608
C15	C17	1.381176
C16	C20	1.502913
C16	C19	1.386848
C17	C18	1.394719
C17	H32	1.082043
C18	C21	1.394085
C19	C21	1.385522
C19	H33	1.082503
C21	H34	1.077485
C22	H37	1.092251
C22	H38	1.090775
C22	H36	1.085754
C23	H39	1.093213
C23	H40	1.089666
C23	H41	1.086231
C26	H43	1.098144
C27	C29	1.390101
C28	C29	1.385111
C29	H44	1.080276
C30	H45	1.090257
C30	H47	1.090195
C30	H46	1.086994
C31	H48	1.090762
C31	H50	1.090017
C31	H49	1.087133

Solvation input


CPCM Dielectric	-0.05271197Eh
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	-1913.37621770	Eh
Nuclear Repulsion	3507.17156446	Eh
Electronic Energy	-5420.54778215	Eh
One Electron Energy	-9597.63861848	Eh
Two Electron Energy	4177.09083632	Eh
Potential Energy	-3819.77114565	Eh
Kinetic Energy	1906.39492796	Eh
Virial Ratio	2.00366204
Dispersion correction	-0.030630338	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.78247	-4.35585	0.42662
y	7.38663	-7.12668	0.25995
z	13.72301	-12.82106	0.90195
μ [Debye]			2.62077

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1913.3762177	Eh
Final Single Point Energy	-1913.40684804
CPCM Dielectric	-0.05271197	Eh
Nuclear Repulsion	3507.17156446	Eh
Dispersion correction	-0.030630338	Eh

Report data

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