cinosulfuron_CONF455_octanol

Title:	cinosulfuron_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426758
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_CONF455_octanol
S	-2.188946	-1.088330	0.949206
O	-0.715443	1.343265	0.489200
O	-1.762315	-0.724042	2.284968
O	-3.156677	-2.152229	0.784378
O	-1.773142	3.354616	2.394799
O	-1.724524	-1.909593	-1.848723
O	5.009741	-1.392312	-2.324029
O	3.221099	-0.711052	1.736565
N	-0.769578	-1.513443	0.172851
N	0.524555	-1.818871	-1.740128
N	1.871456	-1.251671	0.064327
N	2.761234	-1.622969	-2.082583
N	4.186924	-1.046523	-0.295849
C	-2.762957	0.325428	0.068030
C	-1.949978	1.462699	-0.009406
C	-4.029812	0.297074	-0.500090
C	-2.443623	2.582795	-0.672837
C	0.008803	2.466130	0.977004
C	-4.513640	1.421949	-1.141528
C	-3.714025	2.555396	-1.222595
C	-0.456396	2.866258	2.361347
C	-0.734863	-1.756480	-1.170211
C	1.756611	-1.551964	-1.215941
C	-1.892005	4.708345	2.033116
C	3.943977	-1.359402	-1.564148
C	3.117081	-1.007900	0.466382
C	4.860647	-1.703046	-3.709385
C	4.517402	-0.454681	2.277458
H	-4.635853	-0.595900	-0.437409
H	-1.842471	3.474698	-0.780536
H	0.114081	-1.291815	0.647264
H	-0.011391	3.298334	0.268816
H	1.044994	2.131785	1.039047
H	-5.500730	1.411665	-1.581970
H	-4.080149	3.436378	-1.733379
H	-0.422994	1.989548	3.012989
H	0.259356	3.597539	2.762505
H	0.517978	-2.030447	-2.729889
H	-2.951760	4.962759	2.037769
H	-1.376318	5.365489	2.743843
H	-1.500524	4.929990	1.033785
H	4.226598	-0.975888	-4.215725
H	4.452224	-2.702851	-3.853731
H	5.862678	-1.659874	-4.126884
H	5.171721	-1.319489	2.172595
H	4.357338	-0.249784	3.332242
H	4.983024	0.410817	1.807115

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	1.762008
S1	N9	1.672738
S1	O3	1.448786
S1	O4	1.447602
O2	C18	1.422431
O2	C15	1.336768
O5	C24	1.406245
O5	C21	1.404789
O6	C22	1.209649
O7	C27	1.427584
O7	C25	1.309334
O8	C28	1.427828
O8	C26	1.308550
N9	C22	1.365316
N9	H31	1.027151
N10	C22	1.383774
N10	C23	1.365274
N10	H38	1.012144
N11	C26	1.331411
N11	C23	1.320019
N12	C23	1.328675
N12	C25	1.318000
N13	C25	1.328721
N13	C26	1.314173
C14	C15	1.400113
C14	C16	1.388699
C15	C17	1.392279
C16	C19	1.382344
C16	H29	1.081026
C17	C20	1.384524
C17	H30	1.080960
C18	C21	1.514238
C18	H32	1.092933
C18	H33	1.090563
C19	C20	1.389481
C19	H34	1.080945
C20	H35	1.082163
C21	H37	1.099091
C21	H36	1.092874
C24	H40	1.096770
C24	H41	1.095923
C24	H39	1.089876
C27	H43	1.089612
C27	H42	1.089567
C27	H44	1.086386
C28	H47	1.089547
C28	H45	1.089506
C28	H46	1.086357

Solvation input


CPCM Dielectric	-0.05182540Eh
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	-1781.75067313	Eh
Nuclear Repulsion	3053.18713668	Eh
Electronic Energy	-4834.93780981	Eh
One Electron Energy	-8514.28890070	Eh
Two Electron Energy	3679.35109090	Eh
Potential Energy	-3557.06223272	Eh
Kinetic Energy	1775.31155959	Eh
Virial Ratio	2.00362703
Dispersion correction	-0.025131600	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.54645	-4.90764	3.63880
y	23.37660	-20.21327	3.16333
z	1.42622	-3.21457	-1.78835
μ [Debye]			13.07130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75067313	Eh
Final Single Point Energy	-1781.77580473
CPCM Dielectric	-0.0518254	Eh
Nuclear Repulsion	3053.18713668	Eh
Dispersion correction	-0.025131600	Eh

Report data

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