mesosulfuron_CONF263_water

Title:	mesosulfuron_CONF263_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428861
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_CONF263_water
S	-1.576230	2.133877	0.043643
S	2.161754	-2.311988	-0.991841
O	-2.338439	1.944667	-1.174345
O	-1.995716	3.109837	1.026249
O	-1.140955	4.966541	-0.921185
O	1.145211	-1.962220	-1.976457
O	1.805405	-3.134708	0.153775
O	0.221075	5.795860	0.651691
O	-0.398455	1.234076	2.612863
O	-0.637807	-5.510888	1.879016
O	-2.089907	-2.949409	-1.709054
N	2.747387	-0.904823	-0.384855
N	-1.556415	0.627570	0.746481
N	-0.718090	-0.963570	2.215117
N	-0.708560	-3.234025	2.068670
N	-1.455782	-1.941468	0.242469
C	0.138251	2.405703	-0.360003
C	2.265916	1.433768	-0.917145
C	3.088147	0.215773	-1.246470
C	0.907556	1.298653	-0.663312
C	0.695540	3.683160	-0.335452
C	2.833807	2.697489	-0.858079
C	2.057027	3.810103	-0.569694
C	-0.096809	4.924741	-0.117854
C	3.494311	-3.110808	-1.852552
C	-0.856787	0.364976	1.902684
C	-0.975988	-2.094223	1.463716
C	-2.051704	6.059666	-0.765283
C	-0.898299	-4.328107	1.345742
C	-1.631901	-3.047790	-0.472916
C	-1.368741	-4.305075	0.038749
C	-0.162045	-5.575647	3.221109
C	-2.352530	-1.655631	-2.246721
H	4.149532	0.440629	-1.150946
H	2.925979	-0.044857	-2.294062
H	0.472750	0.308362	-0.683173
H	3.894253	2.823843	-1.033379
H	2.516319	4.788865	-0.539877
H	3.343380	-1.027497	0.424027
H	-1.787450	-0.188457	0.157017
H	4.304306	-3.308126	-1.154312
H	3.844569	-2.472190	-2.660521
H	3.123003	-4.048089	-2.264309
H	-2.452148	6.097846	0.246846
H	-2.859047	5.875191	-1.466692
H	-1.572664	7.007591	-1.005636
H	-1.514245	-5.205804	-0.538988
H	-0.018487	-6.632020	3.430105
H	-0.885904	-5.167544	3.925686
H	0.787952	-5.055529	3.338807
H	-2.697282	-1.824387	-3.262940
H	-3.137358	-1.140553	-1.692307
H	-1.452485	-1.042484	-2.277698
H	-0.277024	-1.135213	3.109061

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	1.782208
S1	N13	1.662328
S1	O3	1.449227
S1	O4	1.447059
S2	C25	1.776132
S2	N12	1.640583
S2	O6	1.457795
S2	O7	1.454747
O5	C28	1.431325
O5	C24	1.318078
O8	C24	1.205030
O9	C26	1.212335
O10	C32	1.425397
O10	C29	1.323332
O11	C33	1.425454
O11	C30	1.321925
N12	C19	1.454040
N12	H39	1.012199
N13	C26	1.376677
N13	H40	1.032834
N14	C27	1.381843
N14	C26	1.371818
N14	H54	1.011502
N15	C29	1.325006
N15	C27	1.317815
N16	C30	1.329188
N16	C27	1.320977
C17	C21	1.393941
C17	C20	1.381805
C18	C19	1.505998
C18	C20	1.388463
C18	C22	1.386715
C19	H35	1.091639
C19	H34	1.089139
C20	H36	1.081724
C21	C24	1.488855
C21	C23	1.387311
C22	C23	1.387250
C22	H37	1.082239
C23	H38	1.081579
C25	H43	1.088995
C25	H42	1.087809
C25	H41	1.087458
C28	H44	1.089136
C28	H46	1.088949
C28	H45	1.085269
C29	C31	1.389272
C30	C31	1.382686
C31	H47	1.079937
C32	H49	1.089472
C32	H50	1.089436
C32	H48	1.086376
C33	H52	1.090245
C33	H53	1.089491
C33	H51	1.086294

Solvation input


CPCM Dielectric	-0.08162819Eh
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	-2407.87316408	Eh
Nuclear Repulsion	4303.34095020	Eh
Electronic Energy	-6711.21411428	Eh
One Electron Energy	-11872.19235596	Eh
Two Electron Energy	5160.97824168	Eh
Potential Energy	-4807.48686294	Eh
Kinetic Energy	2399.61369885	Eh
Virial Ratio	2.00344200
Dispersion correction	-0.037217030	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.72250	-6.27064	4.45186
y	-9.56858	6.61402	-2.95456
z	-7.26970	5.21300	-2.05670
μ [Debye]			14.55243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87316408	Eh
Final Single Point Energy	-2407.91038111
CPCM Dielectric	-0.08162819	Eh
Nuclear Repulsion	4303.3409502	Eh
Dispersion correction	-0.037217030	Eh

Report data

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