cinosulfuron_CONF163_water

Title:	cinosulfuron_CONF163_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426729
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_CONF163_water
S	-2.402390	-1.633761	-0.143171
O	-1.443663	0.859521	1.034502
O	-2.145606	-2.003054	1.236270
O	-3.133579	-2.553869	-0.990556
O	1.149756	2.518774	2.852149
O	-1.566284	-0.618094	-2.795056
O	2.846781	-1.523376	1.594206
O	4.903779	0.772281	-1.677623
N	-0.877699	-1.397874	-0.778276
N	0.620266	-0.425403	-2.272015
N	2.796825	0.169940	-1.986155
N	1.684434	-1.035023	-0.299208
N	3.920671	-0.387170	0.016595
C	-3.179294	-0.057778	-0.234906
C	-2.609848	1.048981	0.411950
C	-4.375803	0.051674	-0.929944
C	-3.276880	2.268949	0.346020
C	-0.808257	1.967395	1.661263
C	-5.031829	1.268356	-0.982460
C	-4.475702	2.366812	-0.343302
C	0.514157	1.455158	2.190569
C	-0.677616	-0.811596	-1.994686
C	1.738233	-0.433792	-1.484627
C	2.390319	2.134824	3.400769
C	2.801891	-0.973860	0.405854
C	3.856015	0.161064	-1.183548
C	1.707589	-2.241331	2.073573
C	6.094398	0.860719	-0.892429
H	-4.796221	-0.808214	-1.431285
H	-2.873686	3.148596	0.827712
H	-0.075857	-1.462588	-0.140242
H	-1.427479	2.349847	2.477680
H	-0.642180	2.771962	0.939390
H	-5.964405	1.356275	-1.520940
H	-4.977329	3.324299	-0.380507
H	0.344255	0.610952	2.872851
H	1.127459	1.096380	1.353249
H	0.730818	0.025365	-3.171681
H	3.084870	1.775764	2.632016
H	2.830409	3.008011	3.879943
H	2.278100	1.345975	4.153075
H	1.990139	-2.616485	3.052317
H	1.464751	-3.080287	1.422648
H	0.836822	-1.594582	2.183285
H	5.915570	1.391006	0.041612
H	6.798927	1.423883	-1.496969
H	6.506309	-0.124688	-0.681080

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	1.759465
S1	N9	1.668437
S1	O3	1.450921
S1	O4	1.448895
O2	C18	1.422658
O2	C15	1.335460
O5	C24	1.409751
O5	C21	1.404619
O6	C22	1.211514
O7	C27	1.429339
O7	C25	1.310024
O8	C28	1.428959
O8	C26	1.309773
N9	C22	1.365067
N9	H31	1.026755
N10	C22	1.382228
N10	C23	1.367443
N10	H38	1.012330
N11	C26	1.328962
N11	C23	1.317816
N12	C23	1.330260
N12	C25	1.322711
N13	C25	1.321891
N13	C26	1.321016
C14	C15	1.402714
C14	C16	1.388053
C15	C17	1.391977
C16	C19	1.383273
C16	H29	1.080510
C17	C20	1.386332
C17	H30	1.080912
C18	C21	1.513714
C18	H32	1.093729
C18	H33	1.093623
C19	C20	1.387230
C19	H34	1.080458
C20	H35	1.081571
C21	H36	1.098662
C21	H37	1.098165
C24	H39	1.096497
C24	H41	1.095829
C24	H40	1.088918
C27	H44	1.090209
C27	H43	1.089275
C27	H42	1.085594
C28	H45	1.088860
C28	H47	1.088745
C28	H46	1.085810

Solvation input


CPCM Dielectric	-0.05591156Eh
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	-1781.75202808	Eh
Nuclear Repulsion	3097.79471173	Eh
Electronic Energy	-4879.54673982	Eh
One Electron Energy	-8601.72076385	Eh
Two Electron Energy	3722.17402404	Eh
Potential Energy	-3557.03076387	Eh
Kinetic Energy	1775.27873578	Eh
Virial Ratio	2.00364635
Dispersion correction	-0.027248470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.63320	-10.22727	2.40593
y	13.64814	-11.30377	2.34437
z	16.49794	-15.08546	1.41248
μ [Debye]			9.26264

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1781.75202808	Eh
Final Single Point Energy	-1781.77927655
CPCM Dielectric	-0.05591156	Eh
Nuclear Repulsion	3097.79471173	Eh
Dispersion correction	-0.027248470	Eh

Report data

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