nicosulfuron_CONF36_octanol

Title:	nicosulfuron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428723
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_CONF36_octanol
S	0.671371	0.450954	2.016318
O	1.971730	-0.189140	2.216585
O	-0.451850	-0.798642	1.749790
O	-2.251993	-3.834418	1.029090
O	-1.152136	2.162741	0.549993
O	1.765877	2.693183	-5.561260
O	3.934569	0.029911	-2.436683
N	-3.220195	-1.820824	0.648527
N	0.709677	0.888285	0.400328
N	-0.488263	-0.952625	4.023458
N	-0.013604	2.164147	-1.401881
N	0.871574	2.428506	-3.478905
N	1.973019	1.066436	-1.900811
C	-0.994022	-1.323623	2.872221
C	-2.041972	-2.231686	2.728671
C	-2.517004	-2.692960	1.384679
C	-2.537752	-2.791936	3.893105
C	-2.023819	-2.398522	5.122609
C	-1.002431	-1.469479	5.136248
C	-3.640393	-0.513663	1.102407
C	-3.626549	-2.152634	-0.699619
C	-0.208577	1.761487	-0.101622
C	0.994596	1.864474	-2.291813
C	1.830359	2.162385	-4.354201
C	2.931435	0.813375	-2.785961
C	2.917126	1.344527	-4.064658
C	0.661107	3.532181	-5.886215
C	3.968463	-0.499328	-1.113257
H	-3.337728	-3.519562	3.843431
H	1.485579	0.582155	-0.201371
H	-0.568471	-1.130428	6.068587
H	-3.503764	-0.393266	2.173109
H	-3.097523	0.282166	0.591187
H	-4.704202	-0.385018	0.896791
H	-4.714119	-2.219162	-0.768875
H	-3.201080	-3.100807	-1.011444
H	-3.289425	-1.377805	-1.390572
H	-0.724396	2.790801	-1.755829
H	3.694968	1.138612	-4.785440
H	0.623569	4.416276	-5.249527
H	-0.286611	2.998183	-5.814947
H	0.820735	3.840376	-6.916232
H	4.882271	-1.084595	-1.054012
H	3.118920	-1.155084	-0.917999
H	4.007835	0.290913	-0.362623
H	-2.405677	-2.808966	6.046126

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	1.701221
S1	N9	1.674559
S1	O2	1.463134
O3	C14	1.352556
O4	C16	1.224582
O5	C22	1.214871
O6	C27	1.424791
O6	C24	1.320188
O7	C28	1.425728
O7	C25	1.319882
N8	C21	1.446623
N8	C20	1.446113
N8	C16	1.340529
N9	C22	1.362948
N9	H30	1.028485
N10	C19	1.330341
N10	C14	1.311022
N11	C23	1.377770
N11	C22	1.375072
N11	H38	1.011533
N12	C24	1.325229
N12	C23	1.320020
N13	C25	1.328944
N13	C23	1.321764
C14	C15	1.394053
C15	C16	1.498247
C15	C17	1.384046
C17	C18	1.389454
C17	H29	1.082529
C18	C19	1.380775
C18	H46	1.080353
C19	H31	1.082836
C20	H34	1.091108
C20	H33	1.090595
C20	H32	1.086078
C21	H35	1.091802
C21	H37	1.091526
C21	H36	1.085030
C24	C26	1.390608
C25	C26	1.384700
C26	H39	1.080262
C27	H40	1.090140
C27	H41	1.090139
C27	H42	1.086922
C28	H44	1.090809
C28	H45	1.090634
C28	H43	1.086781

Solvation input


CPCM Dielectric	-0.04355118Eh
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	-1760.68750998	Eh
Nuclear Repulsion	2897.96361035	Eh
Electronic Energy	-4658.65112033	Eh
One Electron Energy	-8173.74969640	Eh
Two Electron Energy	3515.09857607	Eh
Potential Energy	-3515.14030170	Eh
Kinetic Energy	1754.45279172	Eh
Virial Ratio	2.00355365
Dispersion correction	-0.023098960	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.69447	9.45969	-1.23478
y	-1.28379	2.92425	1.64046
z	-10.14427	8.65071	-1.49357
μ [Debye]			6.45363

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68750998	Eh
Final Single Point Energy	-1760.71060894
CPCM Dielectric	-0.04355118	Eh
Nuclear Repulsion	2897.96361035	Eh
Dispersion correction	-0.023098960	Eh

Report data

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