mesosulfuron_CONF311_water

Title:	mesosulfuron_CONF311_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428843
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_CONF311_water
S	0.028857	0.778759	1.140957
S	5.384023	2.648687	0.531436
O	-1.006026	1.796554	1.146385
O	0.934968	0.677504	2.266042
O	-1.382633	2.834240	-2.040326
O	4.698638	3.476085	-0.453114
O	6.783740	2.920949	0.834830
O	-1.836162	0.695070	-1.566857
O	1.029247	-1.984911	0.881104
O	-4.709596	-5.513241	0.001163
O	-5.163990	-0.941049	0.641990
N	5.222424	1.071857	0.053292
N	-0.802655	-0.646493	0.975860
N	-1.004025	-2.932779	0.635538
N	-2.847505	-4.225273	0.322813
N	-3.085862	-1.898449	0.640017
C	0.994977	0.966585	-0.334886
C	3.181719	1.022614	-1.328869
C	4.662285	0.774935	-1.256517
C	2.358724	0.752355	-0.242124
C	0.413882	1.453971	-1.506177
C	2.610615	1.512631	-2.493305
C	1.243699	1.726577	-2.583289
C	-1.059214	1.608718	-1.684276
C	4.484019	2.723014	2.054663
C	-0.177220	-1.855183	0.837487
C	-2.377515	-3.008859	0.530003
C	-2.766233	3.095917	-2.304788
C	-4.164772	-4.327142	0.213751
C	-4.405733	-2.018434	0.532756
C	-5.021707	-3.237622	0.312137
C	-3.865383	-6.657645	-0.101660
C	-4.543875	0.323874	0.865729
H	5.167656	1.302888	-2.067524
H	4.852662	-0.286632	-1.417845
H	2.792475	0.386378	0.677735
H	3.237058	1.744349	-3.344998
H	0.826199	2.107529	-3.505352
H	6.028531	0.510153	0.300369
H	-1.822332	-0.614425	0.832130
H	4.916407	2.023609	2.766351
H	3.438863	2.478289	1.880327
H	4.561816	3.737405	2.443102
H	-3.135254	2.482410	-3.125453
H	-2.821405	4.143657	-2.582211
H	-3.374119	2.924720	-1.417030
H	-6.093637	-3.335248	0.224183
H	-4.532044	-7.496494	-0.280666
H	-3.309597	-6.832625	0.818865
H	-3.168043	-6.571405	-0.934153
H	-5.356918	1.040860	0.935878
H	-3.980274	0.337930	1.798731
H	-3.896151	0.602872	0.035130
H	-0.517460	-3.813982	0.538215

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	1.773916
S1	N13	1.658316
S1	O3	1.451523
S1	O4	1.448139
S2	C25	1.770806
S2	N12	1.655635
S2	O7	1.457869
S2	O6	1.457285
O5	C28	1.432747
O5	C24	1.316539
O8	C24	1.205068
O9	C26	1.214205
O10	C32	1.425808
O10	C29	1.322444
O11	C33	1.426405
O11	C30	1.321985
N12	C19	1.455169
N12	H39	1.013098
N13	C26	1.367936
N13	H40	1.030256
N14	C27	1.379638
N14	C26	1.373173
N14	H54	1.011304
N15	C29	1.325694
N15	C27	1.320410
N16	C30	1.329647
N16	C27	1.321692
C17	C21	1.395399
C17	C20	1.383584
C18	C19	1.502882
C18	C20	1.389739
C18	C22	1.386430
C19	H34	1.091726
C19	H35	1.090502
C20	H36	1.080842
C21	C24	1.491871
C21	C23	1.386752
C22	C23	1.386481
C22	H37	1.082361
C23	H38	1.081495
C25	H43	1.089002
C25	H42	1.087490
C25	H41	1.087486
C28	H46	1.089471
C28	H44	1.089063
C28	H45	1.085250
C29	C31	1.389630
C30	C31	1.383660
C31	H47	1.079954
C32	H49	1.089441
C32	H50	1.089387
C32	H48	1.086346
C33	H52	1.090108
C33	H53	1.089624
C33	H51	1.086291

Solvation input


CPCM Dielectric	-0.06982583Eh
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	-2407.87399601	Eh
Nuclear Repulsion	4081.31004141	Eh
Electronic Energy	-6489.18403742	Eh
One Electron Energy	-11427.21718540	Eh
Two Electron Energy	4938.03314798	Eh
Potential Energy	-4807.47557272	Eh
Kinetic Energy	2399.60157671	Eh
Virial Ratio	2.00344741
Dispersion correction	-0.032751806	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.78323	4.95847	-1.82476
y	-2.52811	0.19729	-2.33082
z	-5.50520	3.56169	-1.94351
μ [Debye]			9.00088

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87399601	Eh
Final Single Point Energy	-2407.90674782
CPCM Dielectric	-0.06982583	Eh
Nuclear Repulsion	4081.31004141	Eh
Dispersion correction	-0.032751806	Eh

Report data

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