mesosulfuron_CONF333_water

Title:	mesosulfuron_CONF333_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428835
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_CONF333_water
S	-0.113770	0.224194	-1.595528
S	5.495140	2.901726	-0.516658
O	0.658810	-0.283997	-2.708664
O	-1.100024	1.266074	-1.820920
O	-1.110717	3.249357	0.643371
O	5.819289	3.177327	0.878920
O	4.326126	3.567957	-1.081734
O	-1.721589	1.174614	1.222489
O	0.781581	-2.408930	-0.605702
O	-4.995551	-5.106098	1.734475
O	-5.291372	-0.861436	-0.114618
N	5.414305	1.247481	-0.663548
N	-0.982972	-1.011374	-0.911178
N	-1.256310	-3.088181	0.084955
N	-3.118027	-4.099683	0.905464
N	-3.273181	-1.936515	-0.025952
C	1.001510	0.774082	-0.334696
C	3.245889	0.883546	0.513105
C	4.702172	0.521808	0.388805
C	2.334740	0.416970	-0.427860
C	0.547125	1.617269	0.678777
C	2.796544	1.716530	1.527238
C	1.462077	2.086457	1.607273
C	-0.893002	1.971208	0.861278
C	6.888035	3.273388	-1.541564
C	-0.404793	-2.178516	-0.491009
C	-2.613207	-3.026268	0.326672
C	-2.451879	3.724944	0.813512
C	-4.420071	-4.068037	1.151817
C	-4.579442	-1.922667	0.223436
C	-5.228502	-2.985795	0.826032
C	-4.197219	-6.232208	2.091942
C	-4.632171	0.255976	-0.707424
H	4.809197	-0.533700	0.143361
H	5.217880	0.673582	1.334557
H	2.675381	-0.221737	-1.232107
H	3.489771	2.087090	2.270664
H	1.136145	2.738486	2.406442
H	5.099553	0.989318	-1.595499
H	-1.982165	-0.868003	-0.699975
H	6.699790	2.924306	-2.554907
H	7.776987	2.795773	-1.138830
H	7.013827	4.354925	-1.547845
H	-3.144914	3.191407	0.163238
H	-2.430951	4.773147	0.533206
H	-2.774376	3.630286	1.849755
H	-6.288697	-2.973177	1.031212
H	-4.879081	-6.936087	2.560724
H	-3.416228	-5.963781	2.802281
H	-3.745596	-6.699938	1.217838
H	-3.900418	0.689350	-0.026893
H	-4.153930	-0.009508	-1.650411
H	-5.411528	0.987005	-0.903652
H	-0.806786	-3.942405	0.386914

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	1.770854
S1	N13	1.658456
S1	O4	1.452244
S1	O3	1.447138
S2	C25	1.768819
S2	N12	1.662720
S2	O7	1.459373
S2	O6	1.458995
O5	C28	1.433125
O5	C24	1.314743
O8	C24	1.204820
O9	C26	1.213972
O10	C32	1.425917
O10	C29	1.322210
O11	C33	1.426385
O11	C30	1.321868
N12	C19	1.463278
N12	H39	1.016981
N13	C26	1.368595
N13	H40	1.031285
N14	C27	1.379648
N14	C26	1.372700
N14	H54	1.011410
N15	C29	1.325522
N15	C27	1.319872
N16	C30	1.329926
N16	C27	1.321919
C17	C21	1.394474
C17	C20	1.383369
C18	C19	1.505678
C18	C20	1.390432
C18	C22	1.387169
C19	H34	1.088942
C19	H35	1.087859
C20	H36	1.082033
C21	C24	1.494170
C21	C23	1.385417
C22	C23	1.387103
C22	H37	1.081924
C23	H38	1.081686
C25	H43	1.088846
C25	H41	1.088190
C25	H42	1.086530
C28	H44	1.089869
C28	H46	1.089387
C28	H45	1.085237
C29	C31	1.389584
C30	C31	1.383706
C31	H47	1.079941
C32	H50	1.089400
C32	H49	1.089303
C32	H48	1.086342
C33	H52	1.090147
C33	H51	1.089219
C33	H53	1.086419

Solvation input


CPCM Dielectric	-0.07351149Eh
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	-2407.87432271	Eh
Nuclear Repulsion	4055.43469654	Eh
Electronic Energy	-6463.30901925	Eh
One Electron Energy	-11376.11866934	Eh
Two Electron Energy	4912.80965009	Eh
Potential Energy	-4807.48328194	Eh
Kinetic Energy	2399.60895923	Eh
Virial Ratio	2.00344446
Dispersion correction	-0.032338621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.35818	-0.20297	0.15521
y	1.50940	-2.63654	-1.12714
z	5.45631	-4.24527	1.21104
μ [Debye]			4.22364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87432271	Eh
Final Single Point Energy	-2407.90666133
CPCM Dielectric	-0.07351149	Eh
Nuclear Repulsion	4055.43469654	Eh
Dispersion correction	-0.032338621	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License