bensulfuron_CONF606_octanol

Title:	bensulfuron_CONF606_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427403
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_CONF606_octanol
S	0.787087	0.669930	-0.661690
O	1.734119	0.983448	0.391197
O	0.214639	1.751336	-1.445860
O	4.820940	0.339027	0.477441
O	3.776986	-1.558966	-0.055807
O	0.562020	-1.725045	1.121742
O	-5.836763	-1.082624	3.275669
O	-4.439774	1.891857	-0.003431
N	-0.544894	-0.107823	-0.032322
N	-1.626208	-1.399963	1.566790
N	-3.730709	-1.250769	2.414175
N	-3.031719	0.256550	0.741769
C	1.526106	-0.531791	-1.768579
C	2.752624	0.083418	-2.372756
C	3.968264	0.176072	-1.683343
C	2.647538	0.662586	-3.632160
C	5.048326	0.824817	-2.273845
C	3.733325	1.288244	-4.225138
C	4.937483	1.367469	-3.544692
C	4.153125	-0.450293	-0.343268
C	-0.456377	-1.108976	0.902003
C	-2.847192	-0.761868	1.564289
C	-4.909939	-0.646732	2.443222
C	-4.215503	0.859542	0.787379
C	-5.225062	0.442483	1.638111
C	5.079644	-0.154614	1.791484
C	-5.535204	-2.184624	4.127033
C	-3.389869	2.354224	-0.849562
H	0.774267	-0.755688	-2.525460
H	1.723879	-1.433829	-1.194061
H	1.703450	0.614198	-4.159648
H	-1.453140	0.371173	-0.120077
H	5.992082	0.895899	-1.749827
H	3.634003	1.718194	-5.212868
H	5.791119	1.854493	-3.996716
H	-1.550532	-2.171182	2.217182
H	-6.186811	0.932746	1.677651
H	5.593611	0.646975	2.314522
H	4.154042	-0.390795	2.316532
H	5.718685	-1.037566	1.768990
H	-5.313069	-3.086911	3.556934
H	-4.699388	-1.965028	4.791522
H	-6.430417	-2.348949	4.721170
H	-3.794210	3.215005	-1.375563
H	-2.518421	2.670898	-0.275464
H	-3.099033	1.600102	-1.581886

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	1.793178
S1	N9	1.665886
S1	O3	1.453292
S1	O2	1.450426
O4	C26	1.427347
O4	C20	1.320063
O5	C20	1.205517
O6	C21	1.210355
O7	C27	1.424838
O7	C23	1.319838
O8	C28	1.425490
O8	C24	1.319603
N9	C21	1.372263
N9	H32	1.030558
N10	C22	1.377670
N10	C21	1.376633
N10	H36	1.011689
N11	C23	1.325250
N11	C22	1.319823
N12	C24	1.329295
N12	C22	1.322030
C13	C14	1.499286
C13	H29	1.090074
C13	H30	1.087593
C14	C15	1.400591
C14	C16	1.390172
C15	C20	1.490741
C15	C17	1.391437
C16	C18	1.386364
C16	H31	1.082537
C17	C19	1.386293
C17	H33	1.081815
C18	C19	1.385381
C18	H34	1.081819
C19	H35	1.081764
C23	C25	1.390646
C24	C25	1.384519
C25	H37	1.080223
C26	H40	1.090176
C26	H39	1.090044
C26	H38	1.086405
C27	H41	1.090174
C27	H42	1.090118
C27	H43	1.086926
C28	H46	1.090681
C28	H45	1.090547
C28	H44	1.086790

Solvation input


CPCM Dielectric	-0.04458372Eh
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	-1764.53402229	Eh
Nuclear Repulsion	2905.82636263	Eh
Electronic Energy	-4670.36038492	Eh
One Electron Energy	-8196.43302431	Eh
Two Electron Energy	3526.07263938	Eh
Potential Energy	-3522.67575687	Eh
Kinetic Energy	1758.14173458	Eh
Virial Ratio	2.00363582
Dispersion correction	-0.024128860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.05281	-1.60192	-1.65473
y	0.22916	-0.43886	-0.20970
z	0.51907	-0.91284	-0.39377
μ [Debye]			4.35616

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53402229	Eh
Final Single Point Energy	-1764.55815115
CPCM Dielectric	-0.04458372	Eh
Nuclear Repulsion	2905.82636263	Eh
Dispersion correction	-0.024128860	Eh

Report data

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