cinosulfuron_CONF464_octanol

Title:	cinosulfuron_CONF464_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426754
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_CONF464_octanol
S	-1.978017	-0.864189	1.047858
O	-0.919971	1.759639	0.413293
O	-1.507023	-0.350332	2.317906
O	-2.817329	-2.045016	1.035793
O	-2.292375	3.513400	2.341439
O	-1.617451	-1.812660	-1.717783
O	5.122660	-2.025678	-2.360809
O	3.526652	-0.828792	1.660921
N	-0.574875	-1.181178	0.195022
N	0.635233	-1.789597	-1.700755
N	2.081090	-1.271910	0.040537
N	2.869294	-1.916388	-2.082094
N	4.395697	-1.434507	-0.352255
C	-2.783869	0.391678	0.113648
C	-2.169192	1.638779	-0.048323
C	-4.041082	0.127668	-0.415244
C	-2.856642	2.624645	-0.752633
C	-0.418047	3.016334	0.854946
C	-4.715946	1.119518	-1.100840
C	-4.115793	2.361873	-1.263405
C	-0.901811	3.340212	2.252617
C	-0.597455	-1.609902	-1.098724
C	1.901302	-1.647608	-1.212234
C	-2.740379	4.788880	1.956692
C	4.087062	-1.789280	-1.594901
C	3.356646	-1.188656	0.414188
C	4.903818	-2.409757	-3.718328
C	4.856656	-0.730298	2.171405
H	-4.492542	-0.846023	-0.289205
H	-2.413527	3.595284	-0.924158
H	0.327610	-0.997507	0.646912
H	-0.637187	3.813613	0.140019
H	0.665914	2.904424	0.877201
H	-5.696216	0.923110	-1.511681
H	-4.631286	3.141894	-1.808221
H	-0.639077	2.515599	2.918518
H	-0.357393	4.228408	2.602128
H	0.579611	-2.092083	-2.664949
H	-2.357247	5.572719	2.621099
H	-2.463807	5.058802	0.931500
H	-3.828450	4.791117	2.016476
H	4.345035	-3.342567	-3.784922
H	5.893332	-2.551319	-4.143922
H	4.379837	-1.632514	-4.273696
H	5.374739	-1.687293	2.120390
H	4.747972	-0.434003	3.210886
H	5.434947	0.023541	1.638306

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	1.760496
S1	N9	1.672309
S1	O4	1.448773
S1	O3	1.448760
O2	C18	1.423470
O2	C15	1.337254
O5	C24	1.405556
O5	C21	1.404120
O6	C22	1.210263
O7	C27	1.427679
O7	C25	1.309566
O8	C28	1.428008
O8	C26	1.308720
N9	C22	1.363119
N9	H31	1.025875
N10	C22	1.383565
N10	C23	1.364458
N10	H38	1.012058
N11	C26	1.331762
N11	C23	1.320192
N12	C23	1.328875
N12	C25	1.317753
N13	C25	1.328642
N13	C26	1.314346
C14	C15	1.399758
C14	C16	1.389249
C15	C17	1.393044
C16	C19	1.381756
C16	H29	1.080637
C17	C20	1.383979
C17	H30	1.080700
C18	C21	1.514070
C18	H32	1.093068
C18	H33	1.089950
C19	C20	1.389265
C19	H34	1.080877
C20	H35	1.082123
C21	H37	1.098836
C21	H36	1.091989
C24	H39	1.096645
C24	H40	1.095613
C24	H41	1.089714
C27	H44	1.089540
C27	H42	1.089407
C27	H43	1.086420
C28	H47	1.089444
C28	H45	1.089427
C28	H46	1.086335

Solvation input


CPCM Dielectric	-0.05136785Eh
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	-1781.75132648	Eh
Nuclear Repulsion	3010.38677876	Eh
Electronic Energy	-4792.13810523	Eh
One Electron Energy	-8429.14202339	Eh
Two Electron Energy	3637.00391816	Eh
Potential Energy	-3557.06166811	Eh
Kinetic Energy	1775.31034163	Eh
Virial Ratio	2.00362809
Dispersion correction	-0.024068054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.52127	-1.52761	2.99366
y	22.34528	-19.43870	2.90659
z	0.43493	-2.46767	-2.03274
μ [Debye]			11.79742

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75132648	Eh
Final Single Point Energy	-1781.77539453
CPCM Dielectric	-0.05136785	Eh
Nuclear Repulsion	3010.38677876	Eh
Dispersion correction	-0.024068054	Eh

Report data

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