bensulfuron_CONF580_octanol

Title:	bensulfuron_CONF580_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427415
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_CONF580_octanol
S	1.234780	0.257317	0.169435
O	1.656236	0.069056	1.546529
O	1.479522	1.530372	-0.479388
O	2.351260	0.498133	-3.235930
O	3.760680	2.158787	-2.764445
O	-0.836783	0.244910	-1.999679
O	-6.548729	0.022389	1.648021
O	-2.567036	-0.317057	4.011918
N	-0.400195	-0.066486	0.210886
N	-2.578405	0.042351	-0.580839
N	-4.560271	0.023205	0.529329
N	-2.542464	-0.158430	1.734615
C	1.919276	-1.059670	-0.836786
C	3.409665	-0.895881	-0.898819
C	4.061100	0.068604	-1.682786
C	4.173701	-1.704020	-0.061827
C	5.447072	0.188793	-1.610559
C	5.554877	-1.596840	-0.018109
C	6.195232	-0.645621	-0.796526
C	3.374989	1.028503	-2.595763
C	-1.232855	0.091772	-0.865318
C	-3.245568	-0.036334	0.622053
C	-5.230086	-0.035005	1.671288
C	-3.225781	-0.208407	2.873700
C	-4.608860	-0.149974	2.909994
C	1.574705	1.359914	-4.068928
C	-7.210783	0.149750	0.392446
C	-1.142180	-0.351949	3.985756
H	1.426012	-1.027423	-1.804089
H	1.646807	-1.990736	-0.339862
H	3.677231	-2.436666	0.561660
H	-0.840947	-0.181358	1.135973
H	5.949370	0.937423	-2.208933
H	6.125202	-2.248765	0.630329
H	7.272187	-0.547256	-0.768919
H	-3.176258	0.128007	-1.392929
H	-5.165410	-0.188896	3.835225
H	2.171196	1.760351	-4.888981
H	0.777091	0.745313	-4.474796
H	1.142773	2.181666	-3.498202
H	-6.925627	1.066768	-0.123922
H	-7.014263	-0.704083	-0.256619
H	-8.272476	0.185520	0.622892
H	-0.769396	-1.221553	3.443037
H	-0.723437	0.561065	3.560289
H	-0.830757	-0.427737	5.024268

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	1.793173
S1	N9	1.667246
S1	O2	1.452396
S1	O3	1.449669
O4	C26	1.428142
O4	C20	1.318760
O5	C20	1.206131
O6	C21	1.211239
O7	C27	1.425133
O7	C23	1.320097
O8	C28	1.425523
O8	C24	1.319579
N9	C21	1.369884
N9	H32	1.031137
N10	C22	1.377769
N10	C21	1.376182
N10	H36	1.012055
N11	C23	1.325183
N11	C22	1.319313
N12	C24	1.329261
N12	C22	1.321763
C13	C14	1.500645
C13	H30	1.089980
C13	H29	1.086289
C14	C15	1.403283
C14	C16	1.391903
C15	C20	1.491872
C15	C17	1.393047
C16	C18	1.386018
C16	H31	1.082584
C17	C19	1.385150
C17	H33	1.082036
C18	C19	1.385931
C18	H34	1.082011
C19	H35	1.081790
C23	C25	1.390515
C24	C25	1.384789
C25	H37	1.080424
C26	H38	1.090247
C26	H40	1.089757
C26	H39	1.085657
C27	H42	1.090384
C27	H41	1.090354
C27	H43	1.087004
C28	H45	1.090854
C28	H44	1.090744
C28	H46	1.086846

Solvation input


CPCM Dielectric	-0.04394474Eh
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	-1764.53486627	Eh
Nuclear Repulsion	2917.23460418	Eh
Electronic Energy	-4681.76947046	Eh
One Electron Energy	-8218.47919233	Eh
Two Electron Energy	3536.70972188	Eh
Potential Energy	-3522.66151413	Eh
Kinetic Energy	1758.12664786	Eh
Virial Ratio	2.00364491
Dispersion correction	-0.024879190	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.47304	1.11787	-2.35517
y	-4.14875	1.48621	-2.66253
z	-0.85182	1.43803	0.58621
μ [Debye]			9.15737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53486627	Eh
Final Single Point Energy	-1764.55974546
CPCM Dielectric	-0.04394474	Eh
Nuclear Repulsion	2917.23460418	Eh
Dispersion correction	-0.024879190	Eh

Report data

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