cinosulfuron_CONF233_octanol

Title:	cinosulfuron_CONF233_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426795
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H19N5O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
cinosulfuron_CONF233_octanol
S	-2.298072	-1.594063	-0.102942
O	-1.485559	0.949255	1.075239
O	-2.021808	-1.928026	1.280423
O	-2.982704	-2.553842	-0.943113
O	1.249990	2.689180	2.669396
O	-1.472815	-0.644415	-2.803142
O	2.984651	-1.566901	1.539423
O	5.125547	0.316971	-1.931819
N	-0.786810	-1.285543	-0.736096
N	0.723693	-0.478597	-2.307931
N	2.958220	-0.090144	-2.133446
N	1.794443	-1.034491	-0.322210
N	4.101896	-0.640065	-0.141839
C	-3.148880	-0.056688	-0.220086
C	-2.642972	1.081529	0.424499
C	-4.334471	-0.008636	-0.939169
C	-3.359810	2.270843	0.326404
C	-0.867882	2.098823	1.637884
C	-5.043821	1.176782	-1.018900
C	-4.549124	2.306710	-0.385422
C	0.454113	1.625120	2.224244
C	-0.586197	-0.803605	-1.996323
C	1.862508	-0.540800	-1.556347
C	0.829831	3.271360	3.881893
C	2.945244	-1.072546	0.328187
C	4.042312	-0.155310	-1.369045
C	1.794535	-2.118183	2.105394
C	6.345579	0.317828	-1.189842
H	-4.704217	-0.893169	-1.438179
H	-3.004439	3.174712	0.801173
H	0.020722	-1.345643	-0.105605
H	-1.513897	2.534626	2.405968
H	-0.683876	2.853456	0.866509
H	-5.969338	1.216594	-1.575656
H	-5.091902	3.240787	-0.445443
H	0.264689	0.902389	3.030005
H	1.021672	1.116226	1.442019
H	0.846429	-0.105874	-3.241314
H	-0.095178	3.849230	3.783286
H	0.682150	2.521506	4.667708
H	1.614955	3.953947	4.206760
H	2.084570	-2.499051	3.080331
H	1.406590	-2.938340	1.501636
H	1.022473	-1.360473	2.240911
H	7.084765	0.768040	-1.846489
H	6.657865	-0.693728	-0.932699
H	6.259794	0.912787	-0.281143

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	C14	1.760999
S1	N9	1.667328
S1	O3	1.449673
S1	O4	1.447682
O2	C18	1.421127
O2	C15	1.334378
O5	C24	1.409119
O5	C21	1.401358
O6	C22	1.209293
O7	C27	1.428500
O7	C25	1.308829
O8	C28	1.427939
O8	C26	1.308878
N9	C22	1.364068
N9	H31	1.026274
N10	C22	1.385114
N10	C23	1.365887
N10	H38	1.012517
N11	C26	1.328085
N11	C23	1.317846
N12	C23	1.330961
N12	C25	1.322425
N13	C25	1.321290
N13	C26	1.320823
C14	C15	1.402487
C14	C16	1.387449
C15	C17	1.392102
C16	C19	1.383745
C16	H29	1.080797
C17	C20	1.386525
C17	H30	1.081052
C18	C21	1.521803
C18	H33	1.094691
C18	H32	1.094172
C19	C20	1.386635
C19	H34	1.080807
C20	H35	1.081994
C21	H36	1.098850
C21	H37	1.092233
C24	H40	1.096173
C24	H39	1.095125
C24	H41	1.089901
C27	H44	1.090215
C27	H43	1.089808
C27	H42	1.086132
C28	H47	1.089527
C28	H46	1.089445
C28	H45	1.086403

Solvation input


CPCM Dielectric	-0.04770277Eh
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	-1781.75182731	Eh
Nuclear Repulsion	3063.11006818	Eh
Electronic Energy	-4844.86189549	Eh
One Electron Energy	-8532.60382214	Eh
Two Electron Energy	3687.74192665	Eh
Potential Energy	-3557.04798727	Eh
Kinetic Energy	1775.29615996	Eh
Virial Ratio	2.00363639
Dispersion correction	-0.025849057	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.35084	-6.00265	1.34820
y	16.74479	-14.10963	2.63516
z	18.00949	-16.32126	1.68823
μ [Debye]			8.66146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75182731	Eh
Final Single Point Energy	-1781.77767637
CPCM Dielectric	-0.04770277	Eh
Nuclear Repulsion	3063.11006818	Eh
Dispersion correction	-0.025849057	Eh

Report data

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