nicosulfuron_CONF139_octanol

Title:	nicosulfuron_CONF139_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428731
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF139_octanol
S	-0.016682	-2.873682	-0.287341
O	-0.731739	-3.463337	-1.415221
O	-1.212102	-1.807092	0.284349
O	-3.392317	1.113667	0.430163
O	2.804300	-2.431773	0.260928
O	-0.562926	2.123924	-2.474182
O	3.351567	4.182761	-1.072195
N	-4.072863	-0.957360	1.045351
N	1.004430	-1.697796	-0.912325
N	0.258307	-1.132110	1.899797
N	2.808559	-0.294445	-0.458370
N	1.090113	0.892949	-1.486799
N	3.078019	1.938343	-0.767756
C	-0.923667	-1.018498	1.344284
C	-1.905220	-0.117212	1.756298
C	-3.196778	0.056690	1.018038
C	-1.567674	0.728728	2.798778
C	-0.323414	0.615412	3.406080
C	0.554440	-0.334106	2.922516
C	-3.916754	-2.162786	1.828785
C	-5.291388	-0.894771	0.267402
C	2.235935	-1.537161	-0.323961
C	2.289589	0.892332	-0.929940
C	0.631866	2.064681	-1.917304
C	2.611167	3.098092	-1.206796
C	1.364478	3.234525	-1.805792
C	-1.334652	0.933034	-2.591227
C	4.626150	4.072195	-0.445089
H	-2.279010	1.467177	3.145689
H	0.610660	-0.878715	-1.397711
H	1.536468	-0.461189	3.360625
H	-4.842126	-2.361946	2.371188
H	-3.704739	-3.025907	1.195607
H	-3.127020	-2.067704	2.568554
H	-5.275690	-0.048354	-0.411247
H	-6.163120	-0.803607	0.918336
H	-5.399857	-1.807433	-0.320439
H	3.734492	-0.219572	-0.057733
H	0.991731	4.184851	-2.159036
H	-2.258557	1.227387	-3.081105
H	-1.577095	0.511073	-1.616418
H	-0.833372	0.184688	-3.206000
H	5.039897	5.077300	-0.444535
H	5.293183	3.410232	-0.997521
H	4.540983	3.719164	0.582826
H	-0.042498	1.255039	4.230155

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	O3	1.701021
S1	N9	1.678089
S1	O2	1.459833
O3	C14	1.352234
O4	C16	1.225166
O5	C22	1.210564
O6	C27	1.423896
O6	C24	1.319527
O7	C28	1.424798
O7	C25	1.320158
N8	C21	1.447040
N8	C20	1.446095
N8	C16	1.340361
N9	C22	1.374256
N9	H30	1.030315
N10	C19	1.330586
N10	C14	1.310940
N11	C23	1.378458
N11	C22	1.374884
N11	H38	1.011666
N12	C24	1.329767
N12	C23	1.322435
N13	C25	1.325038
N13	C23	1.319873
C14	C15	1.394818
C15	C16	1.497796
C15	C17	1.384311
C17	C18	1.389187
C17	H29	1.082429
C18	C19	1.380596
C18	H46	1.080341
C19	H31	1.082806
C20	H33	1.091257
C20	H32	1.090953
C20	H34	1.086268
C21	H36	1.091761
C21	H37	1.090997
C21	H35	1.085004
C24	C26	1.384807
C25	C26	1.389836
C26	H39	1.080204
C27	H42	1.090527
C27	H41	1.089533
C27	H40	1.086381
C28	H45	1.090181
C28	H44	1.090096
C28	H43	1.086933

Solvation input


CPCM Dielectric	-0.04266550Eh
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	-1760.68324916	Eh
Nuclear Repulsion	3042.95738253	Eh
Electronic Energy	-4803.64063169	Eh
One Electron Energy	-8463.69475456	Eh
Two Electron Energy	3660.05412287	Eh
Potential Energy	-3515.14413709	Eh
Kinetic Energy	1754.46088793	Eh
Virial Ratio	2.00354659
Dispersion correction	-0.026717430	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80653	12.56028	-0.24625
y	8.40222	-6.70265	1.69957
z	4.51378	-2.80371	1.71007
μ [Debye]			6.16013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68324916	Eh
Final Single Point Energy	-1760.70996659
CPCM Dielectric	-0.0426655	Eh
Nuclear Repulsion	3042.95738253	Eh
Dispersion correction	-0.026717430	Eh

Report data

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