bensulfuron_CONF462_gas

Title:	bensulfuron_CONF462_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427509
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_CONF462_gas
S	2.174789	-1.592831	-0.885775
O	2.551226	-0.318333	-1.469667
O	2.793846	-2.821104	-1.305644
O	2.797615	2.542287	-0.017698
O	3.990702	0.952436	0.997614
O	0.030685	-3.617090	-0.129186
O	-5.141553	0.569467	0.582832
O	-1.403852	2.331982	-1.529441
N	0.515687	-1.629607	-1.147034
N	-1.648766	-2.150809	-0.483184
N	-3.397963	-0.796113	0.036832
N	-1.506542	0.099949	-1.054806
C	2.293965	-1.470255	0.918513
C	1.379293	-0.401996	1.433192
C	1.618096	0.964894	1.239381
C	0.183359	-0.791431	2.027836
C	0.643716	1.891691	1.599195
C	-0.772284	0.137927	2.406595
C	-0.547612	1.484615	2.177886
C	2.932567	1.450838	0.727345
C	-0.316721	-2.548393	-0.563503
C	-2.196698	-0.886963	-0.508141
C	-3.940819	0.412005	0.052353
C	-2.055501	1.309357	-1.014173
C	-3.303826	1.537386	-0.455237
C	3.990379	3.080597	-0.575630
C	-5.804803	-0.569740	1.106380
C	-0.146634	2.104907	-2.155368
H	3.348142	-1.284989	1.120265
H	2.029372	-2.453000	1.307529
H	-0.002804	-1.845581	2.193170
H	0.094942	-0.724014	-1.381776
H	0.820626	2.945938	1.438003
H	-1.692100	-0.193348	2.869752
H	-1.292340	2.218891	2.453416
H	-2.245931	-2.847086	-0.062400
H	-3.755276	2.517212	-0.432982
H	4.468832	2.361579	-1.239794
H	3.685271	3.955559	-1.142949
H	4.699470	3.376369	0.197290
H	-6.759390	-0.207680	1.478724
H	-5.976707	-1.326882	0.340883
H	-5.244823	-1.024764	1.924076
H	0.176343	3.076000	-2.519962
H	0.596653	1.722935	-1.457430
H	-0.236143	1.417060	-2.997112

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	1.812369
S1	N9	1.679949
S1	O2	1.451544
S1	O3	1.438115
O4	C26	1.422586
O4	C20	1.328368
O5	C20	1.200458
O6	C21	1.204755
O7	C27	1.418378
O7	C23	1.322106
O8	C28	1.422654
O8	C24	1.317539
N9	C21	1.370248
N9	H32	1.025782
N10	C21	1.392432
N10	C22	1.377737
N10	H36	1.009191
N11	C23	1.324569
N11	C22	1.322228
N12	C24	1.328787
N12	C22	1.322556
C13	C14	1.497564
C13	H30	1.089555
C13	H29	1.089182
C14	C15	1.401063
C14	C16	1.391229
C15	C20	1.492031
C15	C17	1.392061
C16	C18	1.385792
C16	H31	1.083155
C17	C19	1.385589
C17	H33	1.081072
C18	C19	1.384324
C18	H34	1.081813
C19	H35	1.081526
C23	C25	1.389205
C24	C25	1.386623
C25	H37	1.079056
C26	H40	1.089815
C26	H38	1.089504
C26	H39	1.086508
C27	H43	1.090528
C27	H42	1.090321
C27	H41	1.086722
C28	H46	1.090724
C28	H45	1.088805
C28	H44	1.086400

Total SCF energy

	Value	Units
Total Energy	-1764.50384655	Eh
Nuclear Repulsion	3161.08439490	Eh
Electronic Energy	-4925.58824145	Eh
One Electron Energy	-8704.42642467	Eh
Two Electron Energy	3778.83818322	Eh
Potential Energy	-3522.69841876	Eh
Kinetic Energy	1758.19457221	Eh
Virial Ratio	2.00358850
Dispersion correction	-0.033174918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.64640	4.41613	-2.23027
y	11.60730	-9.73815	1.86915
z	4.06167	-3.24970	0.81197
μ [Debye]			7.67905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.50384655	Eh
Final Single Point Energy	-1764.53702147
Nuclear Repulsion	3161.0843949	Eh
Dispersion correction	-0.033174918	Eh

Report data

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