nicosulfuron_CONF169_octanol

Title:	nicosulfuron_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428727
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_CONF169_octanol
S	-2.060280	-1.696111	-1.498401
O	-2.890767	-0.639218	-2.080474
O	-2.379912	-1.754316	0.154023
O	0.868731	-0.062383	1.553157
O	0.558615	-2.974739	-1.301689
O	0.200456	3.261927	-1.145003
O	4.654414	2.302986	-0.239061
N	-0.043739	-2.058928	2.088343
N	-0.540977	-0.997100	-1.462210
N	-3.675915	0.028484	0.724171
N	1.769012	-1.063587	-1.291336
N	0.970946	1.119039	-1.286836
N	3.219520	0.617792	-0.793604
C	-2.518316	-0.582603	0.844144
C	-1.467393	-0.120872	1.637915
C	-0.117767	-0.761806	1.752888
C	-1.669283	1.088097	2.295154
C	-2.883038	1.741059	2.177018
C	-3.860571	1.164133	1.383721
C	-1.132419	-2.844014	2.628035
C	1.242538	-2.723411	2.107326
C	0.586468	-1.762571	-1.345421
C	1.984835	0.287993	-1.120359
C	1.198345	2.401560	-1.037600
C	3.440240	1.905319	-0.575435
C	2.446689	2.873947	-0.669902
C	-1.098117	2.772594	-1.464263
C	5.680830	1.326438	-0.091388
H	-0.880395	1.506382	2.906339
H	-0.424603	0.028227	-1.500681
H	-4.829792	1.634662	1.271064
H	-0.807020	-3.306159	3.561815
H	-1.998650	-2.232723	2.863677
H	-1.433229	-3.638860	1.945090
H	1.138939	-3.724786	1.688693
H	1.621442	-2.817714	3.128181
H	1.975208	-2.178455	1.520298
H	2.591022	-1.642713	-1.182496
H	2.634843	3.918381	-0.468537
H	-1.740086	3.648048	-1.513952
H	-1.479402	2.106376	-0.687231
H	-1.118846	2.265144	-2.429191
H	5.874546	0.797169	-1.024590
H	5.440071	0.602635	0.687567
H	6.571371	1.878995	0.197039
H	-3.069754	2.674474	2.688498

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	1.684060
S1	N9	1.672784
S1	O2	1.464766
O3	C14	1.366870
O4	C16	1.225669
O5	C22	1.213276
O6	C27	1.423961
O6	C24	1.321949
O7	C28	1.424424
O7	C25	1.321176
N8	C21	1.447897
N8	C20	1.446669
N8	C16	1.341840
N9	C22	1.367742
N9	H30	1.032627
N10	C19	1.326199
N10	C14	1.314479
N11	C23	1.379341
N11	C22	1.374741
N11	H38	1.011402
N12	C24	1.326156
N12	C23	1.321485
N13	C25	1.324402
N13	C23	1.319084
C14	C15	1.395603
C15	C16	1.498501
C15	C17	1.390801
C17	C18	1.383299
C17	H29	1.082060
C18	C19	1.384823
C18	H46	1.080619
C19	H31	1.083272
C20	H32	1.091516
C20	H34	1.090266
C20	H33	1.086075
C21	H36	1.092980
C21	H35	1.090293
C21	H37	1.085534
C24	C26	1.384454
C25	C26	1.390794
C26	H39	1.080182
C27	H41	1.092247
C27	H42	1.090423
C27	H40	1.086744
C28	H44	1.090242
C28	H43	1.090192
C28	H45	1.087002

Solvation input


CPCM Dielectric	-0.03867238Eh
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	-1760.67842353	Eh
Nuclear Repulsion	3151.29706976	Eh
Electronic Energy	-4911.97549329	Eh
One Electron Energy	-8681.09481569	Eh
Two Electron Energy	3769.11932240	Eh
Potential Energy	-3515.11995726	Eh
Kinetic Energy	1754.44153373	Eh
Virial Ratio	2.00355491
Dispersion correction	-0.031534030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.27538	-8.04884	1.22653
y	1.56300	-0.66719	0.89581
z	13.17436	-11.13343	2.04092
μ [Debye]			6.46648

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.67842353	Eh
Final Single Point Energy	-1760.70995756
CPCM Dielectric	-0.03867238	Eh
Nuclear Repulsion	3151.29706976	Eh
Dispersion correction	-0.031534030	Eh

Report data

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