nicosulfuron_CONF120_octanol

Title:	nicosulfuron_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428739
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_CONF120_octanol
S	0.036160	-2.762409	-0.066572
O	-0.555077	-3.283633	-1.297311
O	-1.265780	-1.839028	0.506419
O	-3.243848	1.245414	0.676945
O	2.774670	-2.082212	0.744642
O	-0.411139	2.009039	-2.812047
O	3.641590	4.092520	-1.937738
N	-4.127831	-0.831442	0.798719
N	0.984510	-1.453834	-0.507257
N	-0.054932	-1.454262	2.405677
N	2.830193	-0.069090	-0.275205
N	1.177559	0.950615	-1.557524
N	3.235415	2.007682	-1.103788
C	-1.119350	-1.194563	1.686565
C	-2.110321	-0.280730	2.043926
C	-3.220282	0.100859	1.114379
C	-1.927965	0.390618	3.241239
C	-0.820783	0.107161	4.030066
C	0.091136	-0.820442	3.565662
C	-4.225719	-2.133046	1.420810
C	-5.149874	-0.540913	-0.184178
C	2.223100	-1.265346	0.040416
C	2.382380	1.004181	-1.014010
C	0.786755	2.010721	-2.257776
C	2.835421	3.055160	-1.809726
C	1.592567	3.123085	-2.429245
C	-1.274831	0.897954	-2.594389
C	4.918296	4.055493	-1.306659
H	-2.653462	1.126994	3.562448
H	0.610331	-0.703960	-1.108412
H	0.978038	-1.064150	4.137257
H	-3.960023	-2.927868	0.722713
H	-3.590820	-2.211297	2.298556
H	-5.252103	-2.300255	1.750320
H	-4.846993	0.276698	-0.831234
H	-6.096097	-0.274649	0.291772
H	-5.315523	-1.423292	-0.801772
H	3.759329	0.039355	0.109904
H	1.275161	3.984340	-2.998691
H	-1.519104	0.779942	-1.537457
H	-0.854094	-0.028944	-2.986662
H	-2.187856	1.123131	-3.139101
H	5.390432	5.004292	-1.547397
H	5.534617	3.241653	-1.688382
H	4.831561	3.962991	-0.223985
H	-0.664871	0.605532	4.975798

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	1.695877
S1	N9	1.675094
S1	O2	1.461490
O3	C14	1.352598
O4	C16	1.225524
O5	C22	1.211377
O6	C27	1.424026
O6	C24	1.319913
O7	C28	1.424644
O7	C25	1.320004
N8	C21	1.447434
N8	C20	1.445943
N8	C16	1.338832
N9	C22	1.367325
N9	H30	1.031362
N10	C19	1.329898
N10	C14	1.310554
N11	C22	1.378117
N11	C23	1.377781
N11	H38	1.011614
N12	C24	1.329250
N12	C23	1.322827
N13	C25	1.324973
N13	C23	1.320130
C14	C15	1.394568
C15	C16	1.497225
C15	C17	1.384746
C17	C18	1.388686
C17	H29	1.082484
C18	C19	1.381200
C18	H46	1.080320
C19	H31	1.082917
C20	H34	1.090871
C20	H32	1.090723
C20	H33	1.086121
C21	H36	1.092137
C21	H37	1.089704
C21	H35	1.085774
C24	C26	1.384228
C25	C26	1.390361
C26	H39	1.080174
C27	H40	1.091193
C27	H41	1.090888
C27	H42	1.086752
C28	H45	1.090075
C28	H44	1.089908
C28	H43	1.086778

Solvation input


CPCM Dielectric	-0.04270849Eh
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	-1760.68425651	Eh
Nuclear Repulsion	2993.85279521	Eh
Electronic Energy	-4754.53705172	Eh
One Electron Energy	-8365.63134537	Eh
Two Electron Energy	3611.09429365	Eh
Potential Energy	-3515.14741875	Eh
Kinetic Energy	1754.46316223	Eh
Virial Ratio	2.00354587
Dispersion correction	-0.025236116	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.53902	12.91045	-0.62857
y	8.16820	-6.80567	1.36252
z	1.02037	0.09019	1.11056
μ [Debye]			4.74501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68425651	Eh
Final Single Point Energy	-1760.70949263
CPCM Dielectric	-0.04270849	Eh
Nuclear Repulsion	2993.85279521	Eh
Dispersion correction	-0.025236116	Eh

Report data

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