nicosulfuron_CONF169_water

Title:	nicosulfuron_CONF169_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/224526
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H18N6O6S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

46
nicosulfuron_CONF169_water
S	-2.034944	-1.722335	-1.519275
O	-2.883376	-0.694569	-2.129282
O	-2.373027	-1.763171	0.124901
O	0.886165	-0.139165	1.498838
O	0.592738	-2.959660	-1.341966
O	0.190419	3.275170	-1.119141
O	4.656464	2.330627	-0.255093
N	-0.067918	-2.081182	2.147791
N	-0.528708	-0.993459	-1.487508
N	-3.655595	0.036675	0.693366
N	1.786470	-1.039536	-1.351459
N	0.973656	1.136718	-1.307324
N	3.226776	0.639259	-0.820877
C	-2.503714	-0.584866	0.814758
C	-1.451597	-0.139799	1.613473
C	-0.116204	-0.806011	1.740151
C	-1.638804	1.069070	2.274330
C	-2.843743	1.737337	2.153353
C	-3.825060	1.174919	1.355872
C	-1.185176	-2.833502	2.678116
C	1.202965	-2.776811	2.180688
C	0.609396	-1.744449	-1.379628
C	1.990842	0.309698	-1.143949
C	1.194660	2.415518	-1.033146
C	3.441407	1.926021	-0.588467
C	2.441448	2.888685	-0.663507
C	-1.113341	2.782127	-1.415384
C	5.693879	1.362017	-0.120994
H	-0.847930	1.473139	2.891919
H	-0.425922	0.033344	-1.513074
H	-4.787516	1.657239	1.243066
H	-0.887960	-3.286379	3.624693
H	-2.041166	-2.198402	2.885177
H	-1.488876	-3.632846	2.002307
H	1.065350	-3.796661	1.823006
H	1.601262	-2.822719	3.196196
H	1.935971	-2.287866	1.547133
H	2.607240	-1.616970	-1.225029
H	2.624473	3.930643	-0.446313
H	-1.763939	3.651811	-1.420494
H	-1.464064	2.090245	-0.646964
H	-1.156146	2.302616	-2.393098
H	5.883092	0.839004	-1.057693
H	5.467088	0.634904	0.658227
H	6.581717	1.921126	0.160652
H	-3.020916	2.671009	2.666771

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	1.679072
S1	N9	1.673624
S1	O2	1.465690
O3	C14	1.371636
O4	C16	1.227868
O5	C22	1.215909
O6	C27	1.425006
O6	C24	1.324725
O7	C28	1.425629
O7	C25	1.323332
N8	C21	1.449181
N8	C20	1.447583
N8	C16	1.339613
N9	C22	1.367810
N9	H30	1.032251
N10	C19	1.327867
N10	C14	1.314488
N11	C23	1.380312
N11	C22	1.372297
N11	H38	1.011473
N12	C24	1.326403
N12	C23	1.321106
N13	C25	1.325080
N13	C23	1.319287
C14	C15	1.393908
C15	C16	1.497718
C15	C17	1.390375
C17	C18	1.383146
C17	H29	1.081744
C18	C19	1.383934
C18	H46	1.080154
C19	H31	1.082441
C20	H32	1.090616
C20	H34	1.089909
C20	H33	1.085792
C21	H36	1.091790
C21	H35	1.089481
C21	H37	1.085245
C24	C26	1.383835
C25	C26	1.390062
C26	H39	1.079976
C27	H41	1.091868
C27	H42	1.089811
C27	H40	1.086119
C28	H44	1.089639
C28	H43	1.089380
C28	H45	1.086363

Solvation input


CPCM Dielectric	-0.04760852Eh
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	-1760.67885947	Eh
Nuclear Repulsion	3146.14884625	Eh
Electronic Energy	-4906.82770572	Eh
One Electron Energy	-8671.00103531	Eh
Two Electron Energy	3764.17332959	Eh
Potential Energy	-3515.10449420	Eh
Kinetic Energy	1754.42563472	Eh
Virial Ratio	2.00356426
Dispersion correction	-0.031330241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.98640	-7.78237	1.20403
y	1.65585	-0.65114	1.00472
z	13.70505	-11.36149	2.34356
μ [Debye]			7.16743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67885947	Eh
CPCM Dielectric	-0.04760852	Eh
Nuclear Repulsion	3146.14884625	Eh
Dispersion correction	-0.031330241	Eh

Report data

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