bensulfuron_CONF512_octanol

Title:	bensulfuron_CONF512_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427437
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N4O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
bensulfuron_CONF512_octanol
S	1.850148	-1.292155	0.670533
O	2.198216	-2.468732	1.440483
O	2.206524	0.028002	1.162369
O	3.611743	2.431527	-0.409845
O	4.655333	0.482833	-0.699803
O	-0.190042	-3.315809	-0.217366
O	-5.940570	-0.098067	1.427202
O	-2.011181	2.347352	1.776447
N	0.196823	-1.188378	0.485446
N	-1.960589	-2.020654	0.316653
N	-3.950683	-1.064589	0.866270
N	-1.959987	0.184193	1.050097
C	2.471905	-1.508362	-0.996838
C	2.050023	-0.392755	-1.899460
C	2.596417	0.895972	-1.836267
C	1.028378	-0.643981	-2.808290
C	2.116040	1.889960	-2.684049
C	0.569489	0.343856	-3.665488
C	1.116510	1.614832	-3.603745
C	3.725571	1.219655	-0.920133
C	-0.609841	-2.248271	0.174973
C	-2.643583	-0.911468	0.766794
C	-4.630051	-0.011969	1.298408
C	-2.653070	1.232686	1.481629
C	-4.028449	1.196917	1.631320
C	4.646743	2.871695	0.468232
C	-6.587788	-1.327025	1.110353
C	-0.594641	2.389975	1.623805
H	2.094528	-2.470534	-1.342348
H	3.552206	-1.598935	-0.884165
H	0.592249	-1.634237	-2.854708
H	-0.264049	-0.316952	0.782615
H	2.536267	2.885928	-2.646336
H	-0.213680	0.118018	-4.376796
H	0.768991	2.394069	-4.268619
H	-2.542681	-2.814006	0.081896
H	-4.594166	2.046893	1.983328
H	4.721899	2.230052	1.345847
H	5.612375	2.910731	-0.035571
H	4.365378	3.873386	0.780750
H	-6.233755	-2.144159	1.738519
H	-7.643799	-1.159828	1.304561
H	-6.454427	-1.595651	0.062693
H	-0.297979	3.394337	1.913942
H	-0.095756	1.674954	2.278694
H	-0.293945	2.220542	0.589058

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	C13	1.792611
S1	N9	1.666886
S1	O3	1.453176
S1	O2	1.448554
O4	C26	1.426882
O4	C20	1.319843
O5	C20	1.206611
O6	C21	1.212352
O7	C27	1.424648
O7	C23	1.319644
O8	C28	1.425378
O8	C24	1.319629
N9	C21	1.367653
N9	H32	1.029609
N10	C22	1.378188
N10	C21	1.377099
N10	H36	1.011607
N11	C23	1.325252
N11	C22	1.319792
N12	C24	1.328880
N12	C22	1.322134
C13	C14	1.495757
C13	H30	1.089931
C13	H29	1.089755
C14	C15	1.401198
C14	C16	1.390268
C15	C20	1.489651
C15	C17	1.391944
C16	C18	1.386070
C16	H31	1.083037
C17	C19	1.385856
C17	H33	1.081649
C18	C19	1.385072
C18	H34	1.081811
C19	H35	1.081683
C23	C25	1.390741
C24	C25	1.383963
C25	H37	1.080002
C26	H39	1.089856
C26	H38	1.089753
C26	H40	1.086379
C27	H41	1.089789
C27	H43	1.089742
C27	H42	1.086660
C28	H46	1.090792
C28	H45	1.090422
C28	H44	1.086706

Solvation input


CPCM Dielectric	-0.04173957Eh
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	-1764.53565472	Eh
Nuclear Repulsion	2996.24501135	Eh
Electronic Energy	-4760.78066608	Eh
One Electron Energy	-8375.98358751	Eh
Two Electron Energy	3615.20292143	Eh
Potential Energy	-3522.68308959	Eh
Kinetic Energy	1758.14743487	Eh
Virial Ratio	2.00363349
Dispersion correction	-0.025843941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.26107	1.46390	-2.79716
y	10.17483	-7.87667	2.29816
z	-3.64851	2.21996	-1.42855
μ [Debye]			9.89228

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53565472	Eh
Final Single Point Energy	-1764.56149866
CPCM Dielectric	-0.04173957	Eh
Nuclear Repulsion	2996.24501135	Eh
Dispersion correction	-0.025843941	Eh

Report data

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