cinosulfuron_CONF38_octanol

Title:	cinosulfuron_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426767
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_CONF38_octanol
S	-2.194804	-1.502412	-0.244995
O	-1.004989	0.939218	0.794106
O	-1.938041	-1.903309	1.125054
O	-2.988141	-2.363658	-1.095770
O	-0.135809	1.328843	3.634451
O	-1.319009	-0.594096	-2.941437
O	2.968124	-1.200022	1.619952
O	5.235667	0.444703	-1.891463
N	-0.668436	-1.339997	-0.895890
N	0.869034	-0.459479	-2.400757
N	3.083783	-0.007819	-2.153270
N	1.861397	-0.867432	-0.338207
N	4.145958	-0.390635	-0.079596
C	-2.890190	0.116767	-0.298306
C	-2.211909	1.196891	0.286849
C	-4.130566	0.282979	-0.897354
C	-2.822829	2.448166	0.266670
C	-0.173985	1.986196	1.283025
C	-4.726774	1.531526	-0.909154
C	-4.067462	2.602359	-0.324645
C	-0.441439	2.356085	2.726335
C	-0.447600	-0.790876	-2.127151
C	1.973955	-0.450127	-1.596531
C	-1.205057	0.467425	3.953351
C	2.977276	-0.814834	0.369725
C	4.134642	-0.001697	-1.341305
C	1.745064	-1.661770	2.197641
C	6.423810	0.511261	-1.102604
H	-4.630652	-0.557981	-1.356832
H	-2.345145	3.312264	0.706607
H	0.120239	-1.351176	-0.237487
H	-0.245102	2.874484	0.648605
H	0.843746	1.607231	1.184634
H	-5.693667	1.664887	-1.373273
H	-4.523668	3.583488	-0.327527
H	0.216089	3.200914	2.953162
H	-1.470354	2.713811	2.862456
H	1.019060	-0.104106	-3.336790
H	-0.887578	-0.150066	4.794318
H	-2.097067	1.024377	4.264691
H	-1.488210	-0.197486	3.133833
H	1.995033	-1.953489	3.213707
H	1.351016	-2.526718	1.664955
H	0.998123	-0.868870	2.231650
H	7.186338	0.920545	-1.759333
H	6.732635	-0.475903	-0.760471
H	6.296288	1.168691	-0.243269

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	1.762993
S1	N9	1.667286
S1	O3	1.450407
S1	O4	1.447393
O2	C18	1.423296
O2	C15	1.334302
O5	C24	1.409620
O5	C21	1.404746
O6	C22	1.208775
O7	C27	1.429270
O7	C25	1.308251
O8	C28	1.427730
O8	C26	1.309276
N9	C22	1.366128
N9	H31	1.027437
N10	C22	1.384994
N10	C23	1.366645
N10	H38	1.012401
N11	C26	1.328017
N11	C23	1.318072
N12	C23	1.330486
N12	C25	1.322543
N13	C25	1.321988
N13	C26	1.320345
C14	C15	1.403260
C14	C16	1.387450
C15	C17	1.392595
C16	C19	1.383645
C16	H29	1.080935
C17	C20	1.386557
C17	H30	1.080922
C18	C21	1.513768
C18	H32	1.093893
C18	H33	1.090446
C19	C20	1.386732
C19	H34	1.080775
C20	H35	1.082010
C21	H37	1.097799
C21	H36	1.094317
C24	H40	1.096727
C24	H41	1.092654
C24	H39	1.090557
C27	H44	1.089848
C27	H43	1.089570
C27	H42	1.086266
C28	H47	1.089464
C28	H46	1.089459
C28	H45	1.086396

Solvation input


CPCM Dielectric	-0.04669714Eh
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	-1781.75113039	Eh
Nuclear Repulsion	3114.38575441	Eh
Electronic Energy	-4896.13688480	Eh
One Electron Energy	-8635.00028439	Eh
Two Electron Energy	3738.86339958	Eh
Potential Energy	-3557.05363012	Eh
Kinetic Energy	1775.30249973	Eh
Virial Ratio	2.00363241
Dispersion correction	-0.028347839	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.04142	-1.52828	1.51314
y	13.57625	-10.53487	3.04138
z	18.07528	-16.85634	1.21894
μ [Debye]			9.17354

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75113039	Eh
Final Single Point Energy	-1781.77947823
CPCM Dielectric	-0.04669714	Eh
Nuclear Repulsion	3114.38575441	Eh
Dispersion correction	-0.028347839	Eh

Report data

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