bensulfuron_CONF529_octanol

Title:	bensulfuron_CONF529_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427421
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_CONF529_octanol
S	1.359309	-0.546121	0.096177
O	2.161244	-1.352167	0.994940
O	1.514683	0.899082	0.103856
O	2.950426	2.689425	-2.221127
O	1.357063	1.399756	-3.095961
O	-0.265805	-3.044530	0.398671
O	-2.764031	2.555373	1.738954
O	-5.877630	-0.530406	3.270074
N	-0.261222	-0.770128	0.410072
N	-2.079937	-1.970390	1.204073
N	-2.405527	0.318860	1.451165
N	-3.979965	-1.253597	2.228865
C	1.582111	-1.152879	-1.578131
C	2.995148	-0.858146	-1.983637
C	3.417433	0.413195	-2.395278
C	3.939724	-1.867967	-1.839353
C	4.765215	0.635820	-2.665513
C	5.276725	-1.644788	-2.128864
C	5.690137	-0.389111	-2.543293
C	2.450344	1.527728	-2.601611
C	-0.818343	-1.996966	0.655674
C	-2.847579	-0.912450	1.643409
C	-3.169314	1.310033	1.901123
C	-4.734364	-0.256299	2.669538
C	-4.378426	1.081411	2.535956
C	2.135597	3.845408	-2.414225
C	-1.512439	2.797297	1.100114
C	-6.257008	-1.893653	3.439550
H	0.829613	-0.674561	-2.200781
H	1.388455	-2.225058	-1.554656
H	3.621850	-2.845611	-1.500224
H	-0.818291	0.059404	0.664925
H	5.100778	1.611848	-2.988633
H	5.992630	-2.448842	-2.021416
H	6.731589	-0.202926	-2.769341
H	-2.483604	-2.884478	1.363133
H	-5.000259	1.885197	2.903104
H	2.713305	4.683618	-2.035031
H	1.914449	4.008431	-3.469103
H	1.202231	3.771306	-1.855869
H	-1.507096	2.433619	0.071434
H	-1.391870	3.877426	1.090456
H	-0.683261	2.356322	1.655001
H	-7.211530	-1.869503	3.959526
H	-6.383188	-2.400837	2.482421
H	-5.533387	-2.442159	4.043724

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	1.794743
S1	N9	1.665782
S1	O3	1.453551
S1	O2	1.449339
O4	C26	1.427421
O4	C20	1.320754
O5	C20	1.206657
O6	C21	1.211915
O7	C27	1.425877
O7	C23	1.319631
O8	C28	1.425164
O8	C24	1.320165
N9	C21	1.369611
N9	H32	1.031213
N10	C22	1.378959
N10	C21	1.375888
N10	H36	1.011832
N11	C23	1.329758
N11	C22	1.322306
N12	C24	1.325863
N12	C22	1.319636
C13	C14	1.499325
C13	H30	1.089780
C13	H29	1.087536
C14	C15	1.401457
C14	C16	1.390245
C15	C20	1.489973
C15	C17	1.392518
C16	C18	1.386073
C16	H31	1.082516
C17	C19	1.385966
C17	H33	1.081499
C18	C19	1.385419
C18	H34	1.081928
C19	H35	1.081843
C23	C25	1.384642
C24	C25	1.390685
C25	H37	1.080530
C26	H40	1.090149
C26	H39	1.090069
C26	H38	1.086338
C27	H41	1.091088
C27	H43	1.090823
C27	H42	1.086880
C28	H46	1.090648
C28	H45	1.090529
C28	H44	1.087231

Solvation input


CPCM Dielectric	-0.04234502Eh
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	-1764.53496169	Eh
Nuclear Repulsion	2912.16731393	Eh
Electronic Energy	-4676.70227562	Eh
One Electron Energy	-8208.52899833	Eh
Two Electron Energy	3531.82672271	Eh
Potential Energy	-3522.65868210	Eh
Kinetic Energy	1758.12372041	Eh
Virial Ratio	2.00364664
Dispersion correction	-0.024070769	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83707	0.41532	-1.42175
y	6.83959	-5.95773	0.88187
z	-2.79349	2.46367	-0.32982
μ [Debye]			4.33438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53496169	Eh
Final Single Point Energy	-1764.55903246
CPCM Dielectric	-0.04234502	Eh
Nuclear Repulsion	2912.16731393	Eh
Dispersion correction	-0.024070769	Eh

Report data

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