bensulfuron_CONF474_water

Title:	bensulfuron_CONF474_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427390
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_CONF474_water
S	1.307679	-2.683342	-0.547270
O	0.215565	-3.267905	-1.304065
O	2.262541	-3.550973	0.111566
O	2.594966	0.996806	-0.254805
O	0.739207	2.198519	0.003455
O	2.271165	-1.357659	2.020843
O	-3.158694	0.202400	-0.639342
O	-2.728328	3.103054	2.958909
N	0.542878	-1.714113	0.568661
N	0.353910	-0.201681	2.311311
N	-1.449970	-0.060829	0.855978
N	-1.192627	1.434716	2.660677
C	2.203289	-1.526462	-1.591632
C	1.259416	-0.591593	-2.288731
C	0.847003	0.662754	-1.805039
C	0.692419	-1.064210	-3.471242
C	-0.121257	1.381570	-2.508481
C	-0.249262	-0.330891	-4.172841
C	-0.665105	0.897291	-3.684239
C	1.368923	1.354895	-0.590748
C	1.144404	-1.114735	1.646471
C	-0.816806	0.415093	1.913535
C	-2.520671	0.609825	0.444725
C	-2.282859	2.073494	2.259101
C	-2.997006	1.719245	1.119737
C	3.210966	1.668446	0.849479
C	-2.701346	-0.970294	-1.309630
C	-2.035121	3.492406	4.142657
H	2.722957	-2.162168	-2.311769
H	2.956819	-1.055677	-0.967363
H	1.003101	-2.027128	-3.855150
H	-0.407940	-1.381721	0.336346
H	-0.443199	2.343580	-2.135223
H	-0.662248	-0.724347	-5.091698
H	-1.405774	1.479314	-4.214857
H	0.800386	0.214754	3.118141
H	-3.872326	2.261983	0.794683
H	3.369492	2.721587	0.618368
H	2.621338	1.584717	1.761643
H	4.170879	1.180684	0.993409
H	-2.790104	-1.852554	-0.675362
H	-3.348972	-1.088566	-2.173550
H	-1.674061	-0.865303	-1.656253
H	-2.586995	4.340626	4.538022
H	-2.026380	2.694950	4.884946
H	-1.011998	3.799182	3.928807

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	1.797548
S1	N9	1.664220
S1	O2	1.451608
S1	O3	1.448658
O4	C26	1.431782
O4	C20	1.320707
O5	C20	1.208851
O6	C21	1.211923
O7	C27	1.426066
O7	C23	1.322222
O8	C28	1.425970
O8	C24	1.322183
N9	C21	1.372138
N9	H32	1.033687
N10	C22	1.381742
N10	C21	1.378608
N10	H36	1.011797
N11	C23	1.328648
N11	C22	1.321297
N12	C24	1.325861
N12	C22	1.318747
C13	C14	1.500274
C13	H29	1.092142
C13	H30	1.085890
C14	C15	1.406211
C14	C16	1.393982
C15	C20	1.491966
C15	C17	1.396085
C16	C18	1.384471
C16	H31	1.082183
C17	C19	1.383005
C17	H33	1.080940
C18	C19	1.385673
C18	H34	1.081510
C19	H35	1.081155
C23	C25	1.383239
C24	C25	1.390557
C25	H37	1.080005
C26	H38	1.089793
C26	H39	1.089364
C26	H40	1.086306
C27	H41	1.090209
C27	H43	1.089259
C27	H42	1.086170
C28	H45	1.089498
C28	H46	1.089323
C28	H44	1.086442

Solvation input


CPCM Dielectric	-0.05133529Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1764.52882165	Eh
Nuclear Repulsion	3183.08909993	Eh
Electronic Energy	-4947.61792158	Eh
One Electron Energy	-8749.72077698	Eh
Two Electron Energy	3802.10285540	Eh
Potential Energy	-3522.64222866	Eh
Kinetic Energy	1758.11340700	Eh
Virial Ratio	2.00364903
Dispersion correction	-0.033437540	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.68887	1.74812	-0.94075
y	10.99776	-8.31914	2.67862
z	-2.19756	1.13012	-1.06744
μ [Debye]			7.70943

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.52882165	Eh
Final Single Point Energy	-1764.56225919
CPCM Dielectric	-0.05133529	Eh
Nuclear Repulsion	3183.08909993	Eh
Dispersion correction	-0.033437540	Eh

Report data

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