bensulfuron_CONF605_octanol

Title:	bensulfuron_CONF605_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427404
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_CONF605_octanol
S	0.632498	-0.791390	-0.673773
O	-0.041466	-2.032640	-1.012559
O	1.797757	-0.832241	0.188032
O	4.782676	-0.250531	-0.558232
O	3.579607	1.477440	-1.297595
O	0.674634	1.987169	0.454123
O	-4.191378	-1.829392	1.507526
O	-4.963510	1.861007	4.216611
N	-0.571264	0.134668	0.018383
N	-1.327934	1.779724	1.473720
N	-2.770008	-0.043441	1.451291
N	-3.148721	1.827724	2.834290
C	1.056546	0.083153	-2.181078
C	2.151485	-0.675751	-2.869882
C	3.489117	-0.605751	-2.460644
C	1.807736	-1.546887	-3.897432
C	4.448110	-1.387907	-3.096962
C	2.770687	-2.307994	-4.542104
C	4.094702	-2.226361	-4.142399
C	3.927886	0.326830	-1.384034
C	-0.328202	1.334751	0.637498
C	-2.464978	1.149895	1.931857
C	-3.858672	-0.628336	1.941254
C	-4.237786	1.238341	3.306547
C	-4.658042	-0.021757	2.895232
C	5.290128	0.543395	0.513663
C	-3.342988	-2.482940	0.566205
C	-4.547074	3.147482	4.666220
H	1.332230	1.098867	-1.906688
H	0.149009	0.117397	-2.783807
H	0.772359	-1.623455	-4.204145
H	-1.442851	-0.352474	0.273882
H	5.483493	-1.333337	-2.788472
H	2.483814	-2.968143	-5.349731
H	4.853948	-2.816315	-4.638044
H	-1.150939	2.687394	1.884210
H	-5.541297	-0.497125	3.296219
H	4.486030	0.909954	1.151655
H	5.934368	-0.113599	1.091414
H	5.873984	1.387030	0.145323
H	-2.337498	-2.628747	0.962255
H	-3.794429	-3.455712	0.390091
H	-3.295319	-1.941202	-0.379064
H	-3.561782	3.113612	5.131543
H	-4.535429	3.874708	3.854247
H	-5.282067	3.450610	5.407316

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	1.793491
S1	N9	1.669044
S1	O2	1.452482
S1	O3	1.449898
O4	C26	1.427160
O4	C20	1.321348
O5	C20	1.205269
O6	C21	1.210354
O7	C27	1.425825
O7	C23	1.319602
O8	C28	1.424986
O8	C24	1.320078
N9	C21	1.372072
N9	H32	1.030656
N10	C22	1.378203
N10	C21	1.377219
N10	H36	1.011778
N11	C23	1.329419
N11	C22	1.322134
N12	C24	1.325316
N12	C22	1.319599
C13	C14	1.499759
C13	H30	1.089990
C13	H29	1.087643
C14	C15	1.400584
C14	C16	1.390288
C15	C20	1.490408
C15	C17	1.391523
C16	C18	1.386420
C16	H31	1.082562
C17	C19	1.385944
C17	H33	1.081740
C18	C19	1.385440
C18	H34	1.081829
C19	H35	1.081741
C23	C25	1.384559
C24	C25	1.390555
C25	H37	1.080234
C26	H40	1.090084
C26	H38	1.089942
C26	H39	1.086500
C27	H43	1.090544
C27	H41	1.090470
C27	H42	1.086784
C28	H44	1.090171
C28	H45	1.090089
C28	H46	1.086888

Solvation input


CPCM Dielectric	-0.04426776Eh
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	-1764.53370156	Eh
Nuclear Repulsion	2906.99845879	Eh
Electronic Energy	-4671.53216035	Eh
One Electron Energy	-8198.78601712	Eh
Two Electron Energy	3527.25385677	Eh
Potential Energy	-3522.67221518	Eh
Kinetic Energy	1758.13851362	Eh
Virial Ratio	2.00363748
Dispersion correction	-0.024159192	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.17120	-1.85483	-1.68362
y	-0.25687	0.32491	0.06804
z	0.74504	-0.77056	-0.02552
μ [Debye]			4.28341

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1764.53370156	Eh
Final Single Point Energy	-1764.55786075
CPCM Dielectric	-0.04426776	Eh
Nuclear Repulsion	2906.99845879	Eh
Dispersion correction	-0.024159192	Eh

Report data

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