nicosulfuron_CONF135_octanol

Title:	nicosulfuron_CONF135_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428732
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_CONF135_octanol
S	0.080694	-2.777713	-0.016760
O	-0.485655	-3.290859	-1.262290
O	-1.252805	-1.906614	0.568523
O	-3.025025	1.278614	0.678439
O	2.789173	-2.005999	0.832367
O	-0.410783	1.896181	-2.917221
O	3.595181	4.078867	-2.069789
N	-4.087210	-0.718609	0.770116
N	0.984382	-1.426683	-0.422762
N	-0.102689	-1.604302	2.520223
N	2.822711	-0.024947	-0.250376
N	1.170654	0.920681	-1.588404
N	3.209306	2.023149	-1.157144
C	-1.122520	-1.282301	1.762306
C	-2.081332	-0.326198	2.094324
C	-3.117028	0.137663	1.116618
C	-1.922872	0.310364	3.314126
C	-0.866099	-0.040744	4.143625
C	0.023586	-0.998586	3.697067
C	-4.290315	-2.019559	1.366930
C	-5.044433	-0.363721	-0.255614
C	2.227114	-1.215499	0.106619
C	2.368547	1.012574	-1.035182
C	0.777975	1.940367	-2.345178
C	2.804644	3.033355	-1.913186
C	1.572475	3.053838	-2.557064
C	-1.271527	0.794881	-2.643583
C	4.850425	4.100949	-1.396717
H	-2.625770	1.075246	3.618719
H	0.604628	-0.702025	-1.051309
H	0.874704	-1.292544	4.298762
H	-5.330653	-2.115272	1.682301
H	-4.076815	-2.819148	0.655747
H	-3.672015	-2.161665	2.248587
H	-6.036778	-0.209815	0.173605
H	-5.111973	-1.168717	-0.989434
H	-4.744387	0.544927	-0.768015
H	3.747713	0.109635	0.136430
H	1.252500	3.883864	-3.169885
H	-1.548872	0.758155	-1.588796
H	-0.831563	-0.155642	-2.948662
H	-2.167469	0.967541	-3.234160
H	5.301537	5.056649	-1.650861
H	5.503743	3.295491	-1.732689
H	4.730219	4.038108	-0.315045
H	-0.729362	0.430765	5.106052

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	1.696935
S1	N9	1.675342
S1	O2	1.461306
O3	C14	1.353462
O4	C16	1.225657
O5	C22	1.211409
O6	C27	1.424296
O6	C24	1.319974
O7	C28	1.424483
O7	C25	1.320064
N8	C21	1.447185
N8	C20	1.445652
N8	C16	1.339596
N9	C22	1.367196
N9	H30	1.031704
N10	C19	1.329586
N10	C14	1.310793
N11	C22	1.378258
N11	C23	1.377910
N11	H38	1.011613
N12	C24	1.329159
N12	C23	1.322666
N13	C25	1.325091
N13	C23	1.320232
C14	C15	1.394163
C15	C16	1.497913
C15	C17	1.385005
C17	C18	1.388566
C17	H29	1.082537
C18	C19	1.381454
C18	H46	1.080409
C19	H31	1.082982
C20	H32	1.091294
C20	H33	1.091195
C20	H34	1.086190
C21	H35	1.092092
C21	H36	1.091362
C21	H37	1.085460
C24	C26	1.384176
C25	C26	1.390410
C26	H39	1.080221
C27	H40	1.091258
C27	H41	1.090933
C27	H42	1.086878
C28	H44	1.090167
C28	H45	1.090143
C28	H43	1.086947

Solvation input


CPCM Dielectric	-0.04245644Eh
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	-1760.68393398	Eh
Nuclear Repulsion	2991.56286321	Eh
Electronic Energy	-4752.24679719	Eh
One Electron Energy	-8361.14914486	Eh
Two Electron Energy	3608.90234767	Eh
Potential Energy	-3515.13770376	Eh
Kinetic Energy	1754.45376978	Eh
Virial Ratio	2.00355106
Dispersion correction	-0.025154911	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.97892	13.13086	-0.84806
y	8.71381	-7.31093	1.40288
z	0.50668	0.53219	1.03887
μ [Debye]			4.93301

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1760.68393398	Eh
Final Single Point Energy	-1760.70908889
CPCM Dielectric	-0.04245644	Eh
Nuclear Repulsion	2991.56286321	Eh
Dispersion correction	-0.025154911	Eh

Report data

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