mesosulfuron_CONF291_water

Title:	mesosulfuron_CONF291_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428850
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C17H21N5O9S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
mesosulfuron_CONF291_water
S	-0.228578	0.984607	-1.625922
S	5.745329	0.322450	-0.545952
O	0.714525	0.653144	-2.672322
O	-1.392515	1.793471	-1.939957
O	-1.978163	3.765273	0.648625
O	6.116340	-0.130678	0.788954
O	6.786053	0.546585	-1.539684
O	-2.196708	1.563211	0.983803
O	1.133433	-1.390316	-0.527125
O	-4.047032	-5.061296	1.874993
O	-5.153840	-1.181718	-0.414918
N	4.910110	1.721895	-0.411892
N	-0.863607	-0.412502	-0.991347
N	-0.750141	-2.445791	0.124296
N	-2.389651	-3.754743	0.994846
N	-2.958027	-1.774634	-0.158816
C	0.652029	1.751120	-0.292316
C	2.768790	2.296412	0.702380
C	4.268687	2.180538	0.796141
C	2.035204	1.666087	-0.291524
C	-0.031919	2.489801	0.670166
C	2.091984	3.042661	1.659560
C	0.711801	3.148299	1.639914
C	-1.521054	2.536647	0.766018
C	4.606880	-0.863362	-1.206545
C	-0.079230	-1.408839	-0.475215
C	-2.098912	-2.655903	0.322935
C	-3.392490	3.953627	0.781682
C	-3.678684	-3.984066	1.202174
C	-4.247313	-2.022729	0.052563
C	-4.682619	-3.139396	0.744521
C	-3.044747	-5.944368	2.374262
C	-4.725945	-0.025696	-1.132702
H	4.513931	1.502671	1.614627
H	4.689077	3.146568	1.079099
H	2.543024	1.119530	-1.072153
H	2.647452	3.555727	2.434628
H	0.212950	3.737898	2.397142
H	5.088531	2.398671	-1.141895
H	-1.879005	-0.467899	-0.828731
H	4.232169	-0.515464	-2.166310
H	3.786179	-1.012984	-0.509000
H	5.138550	-1.804438	-1.343206
H	-3.744528	3.631981	1.760735
H	-3.933246	3.417852	0.002201
H	-3.561067	5.019834	0.667898
H	-5.729853	-3.338531	0.917797
H	-3.583052	-6.735347	2.888760
H	-2.382998	-5.444416	3.080602
H	-2.452781	-6.379313	1.569843
H	-4.147016	0.645322	-0.498399
H	-4.149199	-0.289952	-2.019082
H	-5.636004	0.479811	-1.443330
H	-0.145001	-3.161335	0.504806

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	C17	1.772432
S1	N13	1.660681
S1	O4	1.451767
S1	O3	1.447157
S2	C25	1.771609
S2	N12	1.635240
S2	O6	1.457720
S2	O7	1.456313
O5	C28	1.433005
O5	C24	1.316150
O8	C24	1.204789
O9	C26	1.213915
O10	C32	1.426065
O10	C29	1.322418
O11	C33	1.426427
O11	C30	1.321979
N12	C19	1.442609
N12	H39	1.011318
N13	C26	1.369061
N13	H40	1.029828
N14	C27	1.379416
N14	C26	1.372882
N14	H54	1.011427
N15	C29	1.325587
N15	C27	1.320395
N16	C30	1.329846
N16	C27	1.321665
C17	C21	1.392769
C17	C20	1.385787
C18	C19	1.507285
C18	C22	1.389657
C18	C20	1.386832
C19	H35	1.090874
C19	H34	1.090673
C20	H36	1.079809
C21	C24	1.492952
C21	C23	1.388218
C22	C23	1.384359
C22	H37	1.082826
C23	H38	1.081607
C25	H43	1.089483
C25	H41	1.087470
C25	H42	1.087431
C28	H45	1.089524
C28	H44	1.089005
C28	H46	1.085432
C29	C31	1.389532
C30	C31	1.383923
C31	H47	1.079990
C32	H49	1.089394
C32	H50	1.089353
C32	H48	1.086337
C33	H52	1.090017
C33	H51	1.089846
C33	H53	1.086386

Solvation input


CPCM Dielectric	-0.06730848Eh
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	-2407.87518499	Eh
Nuclear Repulsion	4079.69559918	Eh
Electronic Energy	-6487.57078417	Eh
One Electron Energy	-11422.88798298	Eh
Two Electron Energy	4935.31719881	Eh
Potential Energy	-4807.46457115	Eh
Kinetic Energy	2399.58938616	Eh
Virial Ratio	2.00345301
Dispersion correction	-0.032550597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.71885	5.52983	-3.18902
y	-0.26386	1.14861	0.88475
z	7.92940	-5.50622	2.42318
μ [Debye]			10.42585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87518499	Eh
Final Single Point Energy	-2407.90773559
CPCM Dielectric	-0.06730848	Eh
Nuclear Repulsion	4079.69559918	Eh
Dispersion correction	-0.032550597	Eh

Report data

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