cinosulfuron_CONF91_water

Title:	cinosulfuron_CONF91_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426703
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_CONF91_water
S	-2.296324	-1.549113	-0.176067
O	-1.631848	1.002723	1.096402
O	-2.077890	-2.014710	1.181885
O	-2.865889	-2.464486	-1.145699
O	1.118945	1.987795	1.254932
O	-1.428833	-0.045675	-2.581108
O	2.959971	-1.913913	1.508447
O	5.163426	0.648832	-1.457459
N	-0.775679	-1.097536	-0.680174
N	0.742986	0.086217	-1.980874
N	2.981266	0.385662	-1.715940
N	1.792223	-0.944291	-0.183098
N	4.115428	-0.689595	0.057258
C	-3.263056	-0.079086	-0.179105
C	-2.839337	1.054017	0.530676
C	-4.487555	-0.105090	-0.832555
C	-3.687570	2.158168	0.576080
C	-1.188587	2.116673	1.864990
C	-5.320687	0.997702	-0.777465
C	-4.913180	2.119433	-0.070431
C	0.218438	1.872600	2.329892
C	-0.556459	-0.343643	-1.793883
C	1.874502	-0.166403	-1.257958
C	2.454228	1.993579	1.698129
C	2.938964	-1.164944	0.433031
C	4.066431	0.088332	-1.008842
C	1.731019	-2.458436	1.995532
C	6.394015	0.421915	-0.768507
H	-4.794719	-0.984022	-1.381357
H	-3.407278	3.053843	1.111691
H	0.008597	-1.238498	-0.032215
H	-1.831970	2.244622	2.739112
H	-1.227908	3.035357	1.272679
H	-6.276277	0.978614	-1.281510
H	-5.555014	2.988366	-0.019182
H	0.431530	2.624807	3.099700
H	0.297148	0.891267	2.817203
H	0.874975	0.658799	-2.805172
H	3.101368	2.129902	0.832238
H	2.650431	2.818759	2.393469
H	2.729967	1.063856	2.209243
H	1.264591	-3.112592	1.260087
H	1.036684	-1.670930	2.290483
H	1.996524	-3.040623	2.872684
H	6.344287	0.769135	0.262616
H	7.138700	1.000335	-1.306812
H	6.672032	-0.630807	-0.786113

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	1.759420
S1	N9	1.664454
S1	O3	1.452077
S1	O4	1.449999
O2	C18	1.424111
O2	C15	1.334431
O5	C21	1.407026
O5	C24	1.406925
O6	C22	1.212248
O7	C27	1.429713
O7	C25	1.310693
O8	C28	1.428459
O8	C26	1.311036
N9	C22	1.362630
N9	H31	1.027039
N10	C22	1.381413
N10	C23	1.366292
N10	H38	1.012294
N11	C26	1.328900
N11	C23	1.318882
N12	C23	1.329362
N12	C25	1.320348
N13	C25	1.323340
N13	C26	1.320659
C14	C15	1.402587
C14	C16	1.388190
C15	C17	1.393094
C16	C19	1.383219
C16	H29	1.080766
C17	C20	1.386217
C17	H30	1.080591
C18	C21	1.501807
C18	H33	1.093782
C18	H32	1.092887
C19	C20	1.387170
C19	H34	1.080545
C20	H35	1.081491
C21	H37	1.098491
C21	H36	1.097191
C24	H40	1.096775
C24	H41	1.096200
C24	H39	1.089560
C27	H43	1.090533
C27	H42	1.089199
C27	H44	1.085739
C28	H45	1.089151
C28	H47	1.088957
C28	H46	1.085771

Solvation input


CPCM Dielectric	-0.05703019Eh
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	-1781.75418836	Eh
Nuclear Repulsion	3129.29385594	Eh
Electronic Energy	-4911.04804430	Eh
One Electron Energy	-8666.02436314	Eh
Two Electron Energy	3754.97631884	Eh
Potential Energy	-3557.04906014	Eh
Kinetic Energy	1775.29487179	Eh
Virial Ratio	2.00363845
Dispersion correction	-0.028277658	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.75939	-8.93109	1.82830
y	13.17663	-10.45728	2.71934
z	15.53795	-13.02607	2.51188
μ [Debye]			10.49460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75418836	Eh
Final Single Point Energy	-1781.78246602
CPCM Dielectric	-0.05703019	Eh
Nuclear Repulsion	3129.29385594	Eh
Dispersion correction	-0.028277658	Eh

Report data

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