bensulfuron_CONF478_octanol

Title:	bensulfuron_CONF478_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427445
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_CONF478_octanol
S	2.458057	-1.186233	1.255851
O	2.993687	-2.518733	1.432321
O	2.613450	-0.197027	2.305949
O	1.414023	-0.808910	-2.691887
O	-0.594366	0.014275	-2.187874
O	0.686491	-3.123051	-0.278682
O	-5.159295	0.265204	-0.265664
O	-1.566723	2.278863	1.881897
N	0.810914	-1.248979	1.017894
N	-1.207498	-1.969016	0.145117
N	-3.191141	-0.867170	-0.042268
N	-1.386519	0.150069	1.080021
C	3.090697	-0.510447	-0.288671
C	2.505681	0.844599	-0.548245
C	1.334605	1.070492	-1.287122
C	3.107845	1.928854	0.086537
C	0.784572	2.350759	-1.336586
C	2.578832	3.205460	-0.002994
C	1.403406	3.416254	-0.707007
C	0.606425	0.038361	-2.078739
C	0.149439	-2.181296	0.260922
C	-1.954472	-0.841864	0.416093
C	-3.911846	0.225212	0.164968
C	-2.109991	1.249204	1.259275
C	-3.416106	1.352514	0.812091
C	0.821020	-1.818024	-3.513211
C	-5.686277	-0.865702	-0.953392
C	-0.233058	2.162006	2.371110
H	2.903296	-1.256497	-1.056693
H	4.171698	-0.454889	-0.140755
H	4.011589	1.769311	0.659971
H	0.246116	-0.458683	1.367815
H	-0.127563	2.517572	-1.893426
H	3.076488	4.029615	0.490494
H	0.970508	4.405486	-0.770347
H	-1.689476	-2.671771	-0.399925
H	-4.009614	2.242860	0.959978
H	0.145892	-2.457599	-2.947172
H	0.284515	-1.374301	-4.351347
H	1.647203	-2.413599	-3.889661
H	-6.706398	-0.598707	-1.217107
H	-5.126143	-1.082454	-1.863150
H	-5.700619	-1.753497	-0.320919
H	-0.160353	1.408927	3.156889
H	0.476249	1.935210	1.575445
H	0.013586	3.133819	2.790523

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	1.800686
S1	N9	1.665425
S1	O3	1.450993
S1	O2	1.446927
O4	C26	1.429873
O4	C20	1.321375
O5	C20	1.205981
O6	C21	1.210991
O7	C27	1.424650
O7	C23	1.320293
O8	C28	1.425359
O8	C24	1.320226
N9	C21	1.371047
N9	H32	1.032477
N10	C22	1.379083
N10	C21	1.378315
N10	H36	1.011552
N11	C23	1.325014
N11	C22	1.319123
N12	C24	1.328022
N12	C22	1.321856
C13	C14	1.498590
C13	H30	1.092488
C13	H29	1.086999
C14	C15	1.402992
C14	C16	1.393255
C15	C20	1.490704
C15	C17	1.394298
C16	C18	1.384772
C16	H31	1.082143
C17	C19	1.383692
C17	H33	1.081613
C18	C19	1.386252
C18	H34	1.081861
C19	H35	1.081662
C23	C25	1.391164
C24	C25	1.384407
C25	H37	1.080203
C26	H39	1.089587
C26	H38	1.088694
C26	H40	1.085819
C27	H43	1.090141
C27	H42	1.090134
C27	H41	1.086959
C28	H44	1.090808
C28	H45	1.089787
C28	H46	1.086812

Solvation input


CPCM Dielectric	-0.04104822Eh
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	-1764.53008401	Eh
Nuclear Repulsion	3161.87581890	Eh
Electronic Energy	-4926.40590291	Eh
One Electron Energy	-8707.34160821	Eh
Two Electron Energy	3780.93570530	Eh
Potential Energy	-3522.67200344	Eh
Kinetic Energy	1758.14191943	Eh
Virial Ratio	2.00363347
Dispersion correction	-0.032455466	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.26123	4.14164	-1.11959
y	6.93986	-4.78010	2.15976
z	-7.47296	5.91054	-1.56242
μ [Debye]			7.34892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53008401	Eh
Final Single Point Energy	-1764.56253947
CPCM Dielectric	-0.04104822	Eh
Nuclear Repulsion	3161.8758189	Eh
Dispersion correction	-0.032455466	Eh

Report data

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