nicosulfuron_CONF123_water

Title:	nicosulfuron_CONF123_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428717
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_CONF123_water
S	0.082385	-2.839521	-0.040798
O	-0.518206	-3.302287	-1.293553
O	-1.249952	-2.056283	0.642053
O	-2.690153	1.298734	0.637876
O	2.734990	-1.980600	0.874302
O	-0.477973	1.809776	-2.974978
O	3.434222	4.120139	-2.028832
N	-3.959481	-0.574629	0.758555
N	0.937820	-1.450267	-0.414121
N	-0.123072	-1.824917	2.625736
N	2.709843	0.024966	-0.159631
N	1.080178	0.903146	-1.567567
N	3.072109	2.070986	-1.081462
C	-1.080815	-1.415572	1.828897
C	-1.944194	-0.358829	2.107181
C	-2.907576	0.179289	1.096429
C	-1.755599	0.295658	3.313708
C	-0.760553	-0.134605	4.179622
C	0.035126	-1.192885	3.786512
C	-4.259559	-1.870209	1.330649
C	-4.852463	-0.164659	-0.306129
C	2.157256	-1.195432	0.150665
C	2.254314	1.039971	-0.974834
C	0.687766	1.898651	-2.356282
C	2.666187	3.055545	-1.870905
C	1.456931	3.030818	-2.556138
C	-1.298288	0.665855	-2.749946
C	4.681981	4.185504	-1.341022
H	-2.384766	1.135486	3.577513
H	0.540499	-0.727614	-1.034751
H	0.833654	-1.551727	4.422814
H	-4.032793	-2.677509	0.633681
H	-3.717167	-2.039529	2.255963
H	-5.322686	-1.916463	1.566093
H	-4.559204	0.796834	-0.712836
H	-5.874387	-0.087419	0.066345
H	-4.838692	-0.901976	-1.110666
H	3.619195	0.183743	0.253629
H	1.138864	3.839676	-3.196958
H	-2.179979	0.810239	-3.367879
H	-1.608498	0.595852	-1.706503
H	-0.804353	-0.256436	-3.057360
H	5.125431	5.133533	-1.632091
H	5.347219	3.374183	-1.633893
H	4.547096	4.170335	-0.260098
H	-0.597674	0.350444	5.130634

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	1.689636
S1	N9	1.673668
S1	O2	1.464328
O3	C14	1.359307
O4	C16	1.229106
O5	C22	1.214049
O6	C27	1.425521
O6	C24	1.322736
O7	C28	1.426274
O7	C25	1.322187
N8	C21	1.448808
N8	C20	1.447711
N8	C16	1.337556
N9	C22	1.367826
N9	H30	1.032121
N10	C19	1.331124
N10	C14	1.311407
N11	C23	1.379238
N11	C22	1.375139
N11	H38	1.011393
N12	C24	1.329319
N12	C23	1.322365
N13	C25	1.325651
N13	C23	1.320284
C14	C15	1.392685
C15	C16	1.496428
C15	C17	1.385507
C17	C18	1.387462
C17	H29	1.082014
C18	C19	1.381158
C18	H46	1.079919
C19	H31	1.082264
C20	H32	1.090376
C20	H34	1.089868
C20	H33	1.085847
C21	H37	1.091378
C21	H36	1.090427
C21	H35	1.084380
C24	C26	1.383242
C25	C26	1.390128
C26	H39	1.079846
C27	H41	1.090827
C27	H42	1.090457
C27	H40	1.086309
C28	H45	1.089413
C28	H44	1.089292
C28	H43	1.086337

Solvation input


CPCM Dielectric	-0.05219645Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1760.68068807	Eh
Nuclear Repulsion	3006.28251203	Eh
Electronic Energy	-4766.96320009	Eh
One Electron Energy	-8390.88886060	Eh
Two Electron Energy	3623.92566050	Eh
Potential Energy	-3515.10965908	Eh
Kinetic Energy	1754.42897101	Eh
Virial Ratio	2.00356339
Dispersion correction	-0.025620008	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.83801	12.81314	-1.02487
y	9.59588	-7.97214	1.62374
z	0.01545	1.03732	1.05277
μ [Debye]			5.56603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68068807	Eh
Final Single Point Energy	-1760.70630808
CPCM Dielectric	-0.05219645	Eh
Nuclear Repulsion	3006.28251203	Eh
Dispersion correction	-0.025620008	Eh

Report data

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