nicosulfuron_CONF131_octanol

Title:	nicosulfuron_CONF131_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428734
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_CONF131_octanol
S	0.064536	-2.882140	-0.085835
O	-0.554683	-3.300830	-1.341348
O	-1.258985	-2.117246	0.648299
O	-2.475402	1.314103	0.603558
O	2.692188	-1.967827	0.899663
O	-0.509831	1.743331	-3.036319
O	3.266164	4.189414	-1.903061
N	-3.863519	-0.469039	0.764481
N	0.914202	-1.481596	-0.432996
N	-0.097515	-1.931643	2.609931
N	2.648900	0.031508	-0.147379
N	1.035936	0.870413	-1.598489
N	2.956744	2.108341	-1.018510
C	-1.041112	-1.474849	1.821935
C	-1.830625	-0.361402	2.100683
C	-2.762909	0.224908	1.085795
C	-1.582876	0.291963	3.297317
C	-0.603608	-0.191296	4.153640
C	0.119867	-1.301421	3.759748
C	-4.253361	-1.720653	1.374460
C	-4.736273	-0.010153	-0.294290
C	2.117177	-1.202121	0.158368
C	2.181245	1.041528	-0.960212
C	0.626509	1.867075	-2.376772
C	2.537547	3.093616	-1.799215
C	1.353644	3.035403	-2.525809
C	-1.285385	0.560842	-2.865524
C	4.480083	4.283735	-1.164080
H	-2.151037	1.175453	3.558924
H	0.523015	-0.773804	-1.074754
H	0.906991	-1.702865	4.385991
H	-5.317557	-1.687496	1.611278
H	-4.083281	-2.565309	0.704510
H	-3.723227	-1.899778	2.305844
H	-4.389989	0.935143	-0.698735
H	-5.750849	0.126060	0.083745
H	-4.770323	-0.743915	-1.102461
H	3.540067	0.219559	0.292848
H	1.022523	3.845673	-3.158804
H	-1.609210	0.441904	-1.830850
H	-0.748926	-0.330508	-3.193875
H	-2.162895	0.691088	-3.493462
H	5.188266	3.504798	-1.447079
H	4.303674	4.235292	-0.089272
H	4.899180	5.255173	-1.413381
H	-0.395401	0.293505	5.096515

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	1.695796
S1	N9	1.674508
S1	O2	1.461180
O3	C14	1.355568
O4	C16	1.225381
O5	C22	1.210975
O6	C27	1.424407
O6	C24	1.319691
O7	C28	1.424285
O7	C25	1.320015
N8	C21	1.446814
N8	C20	1.445887
N8	C16	1.340204
N9	C22	1.369294
N9	H30	1.032400
N10	C19	1.329103
N10	C14	1.311478
N11	C23	1.378238
N11	C22	1.377698
N11	H38	1.011603
N12	C24	1.329169
N12	C23	1.322275
N13	C25	1.325139
N13	C23	1.320185
C14	C15	1.393124
C15	C16	1.497635
C15	C17	1.385712
C17	C18	1.387730
C17	H29	1.082497
C18	C19	1.382369
C18	H46	1.080461
C19	H31	1.083006
C20	H33	1.091423
C20	H32	1.090732
C20	H34	1.086556
C21	H37	1.092111
C21	H36	1.091251
C21	H35	1.084930
C24	C26	1.384170
C25	C26	1.390307
C26	H39	1.080214
C27	H41	1.090920
C27	H40	1.090669
C27	H42	1.086873
C28	H44	1.090266
C28	H43	1.090117
C28	H45	1.086961

Solvation input


CPCM Dielectric	-0.04211462Eh
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	-1760.68262418	Eh
Nuclear Repulsion	3020.75011712	Eh
Electronic Energy	-4781.43274130	Eh
One Electron Energy	-8419.82304948	Eh
Two Electron Energy	3638.39030818	Eh
Potential Energy	-3515.14185860	Eh
Kinetic Energy	1754.45923443	Eh
Virial Ratio	2.00354718
Dispersion correction	-0.026009726	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.77068	12.77598	-0.99470
y	10.33237	-8.67753	1.65485
z	0.30294	0.70153	1.00447
μ [Debye]			5.53208

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68262418	Eh
Final Single Point Energy	-1760.7086339
CPCM Dielectric	-0.04211462	Eh
Nuclear Repulsion	3020.75011712	Eh
Dispersion correction	-0.026009726	Eh

Report data

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