cinosulfuron_CONF72_water

Title:	cinosulfuron_CONF72_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426711
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_CONF72_water
S	-2.297959	-1.635885	-0.301914
O	-1.489819	0.610636	1.351279
O	-2.093784	-2.266894	0.988897
O	-2.937288	-2.391600	-1.360386
O	0.941093	2.307589	0.686109
O	-1.382552	-0.125569	-2.674983
O	2.849342	-1.691090	1.698414
O	5.171180	0.625159	-1.377891
N	-0.759532	-1.218171	-0.784654
N	0.784196	-0.029106	-2.052152
N	3.003748	0.323244	-1.707823
N	1.759619	-0.904458	-0.134422
N	4.060854	-0.576015	0.205723
C	-3.155772	-0.111375	-0.114244
C	-2.659151	0.868807	0.757600
C	-4.354574	0.061357	-0.792655
C	-3.410044	2.029214	0.934205
C	-0.879247	1.598269	2.179110
C	-5.091411	1.216066	-0.602111
C	-4.612927	2.187957	0.264145
C	-0.208887	2.708179	1.393159
C	-0.522616	-0.442944	-1.882144
C	1.882983	-0.208923	-1.260609
C	2.082481	2.183678	1.501337
C	2.874558	-1.043437	0.559377
C	4.056961	0.100072	-0.929194
C	1.603477	-2.208443	2.172145
C	6.372649	0.464406	-0.621757
H	-4.715753	-0.702571	-1.466121
H	-3.078019	2.818532	1.593156
H	0.005984	-1.333472	-0.108834
H	-0.156810	1.050664	2.784483
H	-1.605314	2.023002	2.876268
H	-6.026684	1.353953	-1.125152
H	-5.179442	3.095436	0.423322
H	-0.896059	3.132921	0.657701
H	0.026895	3.510561	2.104603
H	0.940097	0.517012	-2.889904
H	2.952474	2.090831	0.852736
H	2.232886	3.070772	2.127161
H	2.048840	1.313051	2.165569
H	0.878367	-1.411793	2.340903
H	1.827790	-2.688375	3.119539
H	1.192079	-2.947748	1.486236
H	6.647781	-0.584887	-0.528893
H	6.283145	0.907982	0.368630
H	7.140003	0.989527	-1.182300

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	1.759316
S1	N9	1.665617
S1	O3	1.451225
S1	O4	1.449210
O2	C18	1.426016
O2	C15	1.336579
O5	C21	1.408136
O5	C24	1.408090
O6	C22	1.211945
O7	C27	1.429774
O7	C25	1.310533
O8	C28	1.428673
O8	C26	1.310927
N9	C22	1.364401
N9	H31	1.027639
N10	C22	1.381276
N10	C23	1.366092
N10	H38	1.012116
N11	C26	1.328656
N11	C23	1.318831
N12	C23	1.329393
N12	C25	1.320516
N13	C25	1.323198
N13	C26	1.321040
C14	C15	1.402676
C14	C16	1.388238
C15	C17	1.393404
C16	C19	1.382964
C16	H29	1.080552
C17	C20	1.386040
C17	H30	1.080500
C18	C21	1.516246
C18	H33	1.092520
C18	H32	1.090075
C19	C20	1.387054
C19	H34	1.080426
C20	H35	1.081570
C21	H37	1.097981
C21	H36	1.092479
C24	H40	1.095999
C24	H41	1.095594
C24	H39	1.089124
C27	H42	1.090374
C27	H44	1.089170
C27	H43	1.085452
C28	H46	1.088870
C28	H45	1.088732
C28	H47	1.085722

Solvation input


CPCM Dielectric	-0.05935203Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1781.75173554	Eh
Nuclear Repulsion	3149.60467011	Eh
Electronic Energy	-4931.35640566	Eh
One Electron Energy	-8706.37157177	Eh
Two Electron Energy	3775.01516611	Eh
Potential Energy	-3557.04118870	Eh
Kinetic Energy	1775.28945315	Eh
Virial Ratio	2.00364013
Dispersion correction	-0.029279962	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.76118	-7.91862	1.84256
y	15.35728	-12.35630	3.00098
z	15.68800	-12.75445	2.93355
μ [Debye]			11.64982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75173554	Eh
Final Single Point Energy	-1781.78101551
CPCM Dielectric	-0.05935203	Eh
Nuclear Repulsion	3149.60467011	Eh
Dispersion correction	-0.029279962	Eh

Report data

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