bensulfuron_CONF475_octanol

Title:	bensulfuron_CONF475_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427448
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_CONF475_octanol
S	1.283325	-2.684017	-0.530223
O	0.206798	-3.258600	-1.315180
O	2.214267	-3.547524	0.163725
O	2.921278	1.099848	-0.446381
O	1.022990	2.010708	0.283251
O	2.212937	-1.236877	1.978903
O	-3.287508	0.067533	-0.659390
O	-2.919165	3.043047	2.886371
N	0.491786	-1.695940	0.551581
N	0.232604	-0.198004	2.296845
N	-1.566197	-0.118221	0.828500
N	-1.355061	1.403555	2.614727
C	2.219892	-1.540376	-1.559975
C	1.305845	-0.558391	-2.227643
C	0.974466	0.696932	-1.695776
C	0.658093	-0.978407	-3.387763
C	-0.014961	1.466731	-2.305934
C	-0.292407	-0.188210	-4.012381
C	-0.642577	1.034432	-3.460748
C	1.620901	1.324571	-0.508024
C	1.067062	-1.066750	1.625976
C	-0.953361	0.377781	1.889440
C	-2.664047	0.507018	0.418070
C	-2.462703	2.006138	2.208305
C	-3.176580	1.607836	1.082616
C	3.646508	1.682554	0.640105
C	-2.773687	-1.078758	-1.332079
C	-2.188177	3.500014	4.020524
H	2.720014	-2.180194	-2.290783
H	2.988810	-1.107818	-0.925309
H	0.904207	-1.943944	-3.809778
H	-0.471609	-1.408517	0.316516
H	-0.280725	2.425739	-1.882078
H	-0.770702	-0.537220	-4.917819
H	-1.397141	1.652783	-3.927848
H	0.667147	0.253888	3.091011
H	-4.069827	2.118332	0.753373
H	4.677458	1.367272	0.508217
H	3.594745	2.770392	0.607554
H	3.283293	1.329065	1.604261
H	-3.409937	-1.221181	-2.201751
H	-1.749278	-0.927114	-1.670601
H	-2.827446	-1.969394	-0.704492
H	-2.139453	2.742294	4.802701
H	-1.176433	3.805071	3.752866
H	-2.734913	4.362640	4.392548

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	1.801516
S1	N9	1.665272
S1	O2	1.450935
S1	O3	1.447018
O4	C26	1.430369
O4	C20	1.321091
O5	C20	1.205984
O6	C21	1.211004
O7	C27	1.424958
O7	C23	1.320140
O8	C28	1.424593
O8	C24	1.320345
N9	C21	1.371549
N9	H32	1.032472
N10	C22	1.379862
N10	C21	1.378806
N10	H36	1.011797
N11	C23	1.328402
N11	C22	1.321809
N12	C24	1.324823
N12	C22	1.318945
C13	C14	1.498518
C13	H29	1.092506
C13	H30	1.086804
C14	C15	1.403043
C14	C16	1.393512
C15	C20	1.490827
C15	C17	1.394220
C16	C18	1.384922
C16	H31	1.082095
C17	C19	1.383611
C17	H33	1.081656
C18	C19	1.386280
C18	H34	1.081847
C19	H35	1.081622
C23	C25	1.384237
C24	C25	1.391201
C25	H37	1.080230
C26	H39	1.089555
C26	H40	1.089255
C26	H38	1.086119
C27	H43	1.090866
C27	H42	1.089498
C27	H41	1.086935
C28	H45	1.090104
C28	H44	1.090098
C28	H46	1.086943

Solvation input


CPCM Dielectric	-0.04088652Eh
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	-1764.52930948	Eh
Nuclear Repulsion	3169.45965076	Eh
Electronic Energy	-4933.98896024	Eh
One Electron Energy	-8722.48504024	Eh
Two Electron Energy	3788.49608000	Eh
Potential Energy	-3522.66844576	Eh
Kinetic Energy	1758.13913628	Eh
Virial Ratio	2.00363462
Dispersion correction	-0.032769549	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.15143	1.28323	-0.86819
y	11.13487	-8.53316	2.60172
z	-2.73019	1.60441	-1.12578
μ [Debye]			7.53594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52930948	Eh
Final Single Point Energy	-1764.56207903
CPCM Dielectric	-0.04088652	Eh
Nuclear Repulsion	3169.45965076	Eh
Dispersion correction	-0.032769549	Eh

Report data

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