nicosulfuron_CONF110_octanol

Title:	nicosulfuron_CONF110_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428747
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_CONF110_octanol
S	0.117611	-2.319095	0.104734
O	-0.634611	-2.690284	-1.093976
O	-0.939732	-1.378438	1.045015
O	-2.442115	0.723972	3.698676
O	2.329340	-1.040042	1.449018
O	0.381424	1.491278	-3.960563
O	4.042713	4.051162	-2.704815
N	-2.987793	0.812862	1.502831
N	1.001250	-0.981422	-0.380283
N	-1.709294	-3.374586	1.833955
N	2.711579	0.566126	-0.092974
N	1.515813	1.006482	-2.038345
N	3.378053	2.303751	-1.395883
C	-1.791625	-2.066118	1.836662
C	-2.696200	-1.333851	2.605387
C	-2.697229	0.162591	2.640481
C	-3.515596	-2.061295	3.452198
C	-3.443018	-3.448201	3.461926
C	-2.525119	-4.059639	2.630550
C	-3.471754	0.186683	0.293811
C	-2.874855	2.252976	1.434348
C	2.026072	-0.522022	0.393956
C	2.516135	1.317184	-1.231180
C	1.365328	1.760912	-3.122133
C	3.215264	3.047677	-2.480045
C	2.203648	2.824816	-3.407834
C	-0.498057	0.409942	-3.671351
C	5.089728	4.304378	-1.772571
H	-4.221730	-1.546483	4.091106
H	0.756009	-0.468025	-1.236319
H	-2.434277	-5.138166	2.598347
H	-4.348081	0.728869	-0.064699
H	-2.720522	0.202000	-0.497899
H	-3.779718	-0.841275	0.461873
H	-2.376344	2.645556	2.314411
H	-3.858935	2.719300	1.354281
H	-2.293758	2.534817	0.554535
H	3.477478	0.872323	0.492706
H	2.080254	3.438334	-4.288264
H	0.028828	-0.544050	-3.623017
H	-1.205652	0.376551	-4.495475
H	-1.050249	0.575560	-2.744708
H	5.624832	5.167047	-2.161028
H	5.776512	3.461077	-1.697176
H	4.701142	4.540225	-0.781761
H	-4.085203	-4.038469	4.099378

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	1.699099
S1	N9	1.674941
S1	O2	1.463053
O3	C14	1.351048
O4	C16	1.224748
O5	C22	1.213867
O6	C27	1.423523
O6	C24	1.320505
O7	C28	1.424583
O7	C25	1.319915
N8	C21	1.446158
N8	C20	1.445008
N8	C16	1.342210
N9	C22	1.364095
N9	H30	1.027870
N10	C19	1.330200
N10	C14	1.311058
N11	C23	1.377606
N11	C22	1.375168
N11	H38	1.011622
N12	C24	1.329062
N12	C23	1.322382
N13	C25	1.324890
N13	C23	1.320358
C14	C15	1.394779
C15	C16	1.496854
C15	C17	1.384801
C17	C18	1.388838
C17	H29	1.082525
C18	C19	1.381152
C18	H46	1.080353
C19	H31	1.082825
C20	H33	1.091508
C20	H32	1.091075
C20	H34	1.086179
C21	H36	1.091917
C21	H37	1.091411
C21	H35	1.084962
C24	C26	1.384304
C25	C26	1.390621
C26	H39	1.080179
C27	H42	1.091335
C27	H40	1.090892
C27	H41	1.086732
C28	H44	1.090190
C28	H45	1.090104
C28	H43	1.086937

Solvation input


CPCM Dielectric	-0.04508604Eh
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	-1760.68660296	Eh
Nuclear Repulsion	2915.54626396	Eh
Electronic Energy	-4676.23286692	Eh
One Electron Energy	-8208.59710710	Eh
Two Electron Energy	3532.36424018	Eh
Potential Energy	-3515.14125621	Eh
Kinetic Energy	1754.45465325	Eh
Virial Ratio	2.00355207
Dispersion correction	-0.023190810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.54936	8.79920	-0.75016
y	13.98818	-12.45775	1.53042
z	-5.36474	3.29547	-2.06926
μ [Debye]			6.81410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68660296	Eh
Final Single Point Energy	-1760.70979377
CPCM Dielectric	-0.04508604	Eh
Nuclear Repulsion	2915.54626396	Eh
Dispersion correction	-0.023190810	Eh

Report data

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