mesosulfuron_CONF289_water

Title:	mesosulfuron_CONF289_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428851
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_CONF289_water
S	-0.273029	1.501076	1.146557
S	5.703807	0.534894	0.561764
O	-1.446048	2.355984	1.121469
O	0.628468	1.558232	2.277208
O	-1.925632	3.297205	-2.036592
O	6.528644	1.021094	1.658415
O	6.333091	-0.169047	-0.548780
O	-2.126408	1.117710	-1.570538
O	1.123689	-1.093963	0.978355
O	-4.008126	-5.465205	0.165303
O	-5.156678	-0.998988	0.676008
N	4.910244	1.832726	-0.027962
N	-0.885761	-0.035366	1.008609
N	-0.742958	-2.336072	0.733087
N	-2.366382	-3.899655	0.450639
N	-2.956660	-1.627220	0.699238
C	0.662417	1.778097	-0.334214
C	2.822104	2.001232	-1.362352
C	4.327349	1.911075	-1.343566
C	2.044771	1.727550	-0.246912
C	0.021069	2.133130	-1.518157
C	2.187176	2.364431	-2.544208
C	0.807225	2.440227	-2.620878
C	-1.461988	2.116062	-1.686629
C	4.468026	-0.547474	1.229334
C	-0.087282	-1.143014	0.913887
C	-2.087891	-2.620604	0.623881
C	-3.331489	3.400558	-2.292329
C	-3.652039	-4.204201	0.344607
C	-4.242371	-1.950571	0.597394
C	-4.664936	-3.255368	0.412808
C	-2.997107	-6.467280	0.083317
C	-4.738508	0.351375	0.866028
H	4.744608	2.771912	-1.868729
H	4.633541	1.039122	-1.923132
H	2.516034	1.489428	0.695042
H	2.775957	2.599423	-3.422028
H	0.341980	2.727292	-3.554130
H	4.911123	2.659011	0.556721
H	-1.896617	-0.157536	0.853650
H	4.967857	-1.430788	1.625060
H	3.781303	-0.844137	0.440552
H	3.933045	-0.042577	2.029723
H	-3.505916	4.433950	-2.572718
H	-3.910138	3.166584	-1.399957
H	-3.634794	2.746849	-3.108147
H	-5.709176	-3.517126	0.328029
H	-3.526457	-7.404746	-0.061554
H	-2.411298	-6.525567	0.999807
H	-2.330368	-6.299526	-0.761679
H	-4.186968	0.475707	1.798047
H	-4.138934	0.705153	0.027744
H	-5.652255	0.936620	0.918166
H	-0.129383	-3.137081	0.664677

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	1.773269
S1	N13	1.659857
S1	O3	1.451713
S1	O4	1.447182
S2	C25	1.773224
S2	N12	1.631529
S2	O7	1.457683
S2	O6	1.455812
O5	C28	1.432661
O5	C24	1.316259
O8	C24	1.204839
O9	C26	1.213677
O10	C32	1.425846
O10	C29	1.322527
O11	C33	1.426343
O11	C30	1.321986
N12	C19	1.441083
N12	H39	1.012226
N13	C26	1.368731
N13	H40	1.029936
N14	C27	1.379032
N14	C26	1.373312
N14	H54	1.011321
N15	C29	1.325483
N15	C27	1.320432
N16	C30	1.329654
N16	C27	1.321836
C17	C21	1.392515
C17	C20	1.386030
C18	C19	1.508060
C18	C22	1.389903
C18	C20	1.386851
C19	H34	1.091303
C19	H35	1.090849
C20	H36	1.079846
C21	C24	1.492693
C21	C23	1.388648
C22	C23	1.384156
C22	H37	1.082798
C23	H38	1.081581
C25	H41	1.089346
C25	H42	1.087095
C25	H43	1.087082
C28	H45	1.088993
C28	H46	1.088526
C28	H44	1.084869
C29	C31	1.389567
C30	C31	1.383882
C31	H47	1.079881
C32	H50	1.089358
C32	H49	1.089277
C32	H48	1.086297
C33	H51	1.090098
C33	H52	1.089664
C33	H53	1.086353

Solvation input


CPCM Dielectric	-0.06792344Eh
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	-2407.87586946	Eh
Nuclear Repulsion	4079.64966635	Eh
Electronic Energy	-6487.52553581	Eh
One Electron Energy	-11422.53360630	Eh
Two Electron Energy	4935.00807048	Eh
Potential Energy	-4807.46610091	Eh
Kinetic Energy	2399.59023145	Eh
Virial Ratio	2.00345294
Dispersion correction	-0.032736520	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.74554	5.46752	-3.27802
y	-3.57388	3.37133	-0.20255
z	-8.19332	5.32420	-2.86912
μ [Debye]			11.08478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87586946	Eh
Final Single Point Energy	-2407.90860598
CPCM Dielectric	-0.06792344	Eh
Nuclear Repulsion	4079.64966635	Eh
Dispersion correction	-0.032736520	Eh

Report data

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