cinosulfuron_CONF148_octanol

Title:	cinosulfuron_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426807
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_CONF148_octanol
S	-2.213207	-1.501756	-0.252644
O	-1.616546	0.889486	1.321832
O	-1.978360	-1.992354	1.091290
O	-2.815649	-2.384261	-1.229867
O	1.126816	1.482860	2.087913
O	-1.334997	-0.194999	-2.782151
O	2.981892	-1.614068	1.547033
O	5.290025	0.618224	-1.514864
N	-0.698187	-1.048229	-0.775447
N	0.845150	-0.067900	-2.206827
N	3.073860	0.300704	-1.914334
N	1.861673	-0.882881	-0.288706
N	4.156675	-0.496693	0.027374
C	-3.130192	-0.000310	-0.224501
C	-2.733757	1.054570	0.611817
C	-4.262168	0.095465	-1.021041
C	-3.518594	2.206343	0.630568
C	-1.221426	1.923191	2.215903
C	-5.033216	1.243624	-0.988952
C	-4.653806	2.288897	-0.161013
C	0.022534	1.513603	2.954342
C	-0.470824	-0.434420	-1.970725
C	1.958902	-0.227579	-1.435127
C	2.348206	1.476023	2.783740
C	2.989777	-0.984214	0.399240
C	4.133105	0.131665	-1.139275
C	1.751428	-2.154883	2.030409
C	5.376828	1.323746	-2.752684
H	-4.543965	-0.725186	-1.665297
H	-3.257739	3.048728	1.255083
H	0.099148	-1.182576	-0.140328
H	-2.010171	2.106475	2.951924
H	-1.039945	2.854273	1.669389
H	-5.917229	1.319918	-1.606112
H	-5.246430	3.193618	-0.127539
H	0.166012	2.258858	3.749575
H	-0.128099	0.546513	3.454419
H	0.991622	0.418483	-3.082486
H	2.466859	0.595840	3.426552
H	3.157655	1.483327	2.054190
H	2.461022	2.365664	3.416525
H	0.987589	-1.385126	2.139155
H	1.978591	-2.569578	3.008397
H	1.384751	-2.951234	1.382088
H	5.126110	0.682201	-3.597014
H	6.413403	1.638413	-2.835837
H	4.731596	2.201677	-2.760082

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	1.759544
S1	N9	1.665622
S1	O3	1.449827
S1	O4	1.448004
O2	C18	1.422684
O2	C15	1.333992
O5	C24	1.405708
O5	C21	1.403953
O6	C22	1.209351
O7	C27	1.428347
O7	C25	1.309277
O8	C28	1.427408
O8	C26	1.310065
N9	C22	1.362771
N9	H31	1.028187
N10	C22	1.386315
N10	C23	1.364354
N10	H38	1.012325
N11	C23	1.323576
N11	C26	1.323363
N12	C25	1.325201
N12	C23	1.324068
N13	C26	1.325315
N13	C25	1.318185
C14	C15	1.403339
C14	C16	1.387450
C15	C17	1.393880
C16	C19	1.383407
C16	H29	1.080714
C17	C20	1.386406
C17	H30	1.080591
C18	C21	1.503493
C18	H33	1.094772
C18	H32	1.094275
C19	C20	1.386373
C19	H34	1.080827
C20	H35	1.082055
C21	H36	1.099266
C21	H37	1.099104
C24	H41	1.097545
C24	H39	1.096361
C24	H40	1.089727
C27	H44	1.090388
C27	H42	1.089863
C27	H43	1.086294
C28	H45	1.089648
C28	H47	1.089560
C28	H46	1.086470

Solvation input


CPCM Dielectric	-0.04760232Eh
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	-1781.75533512	Eh
Nuclear Repulsion	3112.88897272	Eh
Electronic Energy	-4894.64430784	Eh
One Electron Energy	-8633.02566721	Eh
Two Electron Energy	3738.38135937	Eh
Potential Energy	-3557.06025108	Eh
Kinetic Energy	1775.30491596	Eh
Virial Ratio	2.00363341
Dispersion correction	-0.027343041	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.80880	-5.91988	0.88892
y	14.91919	-11.66318	3.25602
z	13.45570	-12.29391	1.16179
μ [Debye]			9.07304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75533512	Eh
Final Single Point Energy	-1781.78267816
CPCM Dielectric	-0.04760232	Eh
Nuclear Repulsion	3112.88897272	Eh
Dispersion correction	-0.027343041	Eh

Report data

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