mesosulfuron_CONF261_water

Title:	mesosulfuron_CONF261_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428862
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_CONF261_water
S	-0.503714	1.983946	1.403691
S	5.036415	-0.288153	-0.495660
O	-1.698895	2.710758	1.016084
O	0.220827	2.378459	2.592523
O	-1.763068	2.600843	-2.411421
O	5.892606	-1.110364	0.347320
O	5.421633	-0.026998	-1.876031
O	-1.847693	0.669448	-1.284771
O	1.047516	-0.453884	1.959534
O	-3.297340	-5.212045	-0.142659
O	-5.040322	-0.955864	0.472472
N	4.929758	1.173114	0.249396
N	-1.015045	0.412049	1.570565
N	-0.628206	-1.876130	1.450880
N	-1.955888	-3.544701	0.662715
N	-2.851577	-1.384897	0.984644
C	0.629107	1.982179	0.034930
C	2.894156	2.228026	-0.731076
C	4.364794	2.331986	-0.427828
C	1.974753	2.137358	0.310071
C	0.160342	1.938687	-1.280849
C	2.433347	2.193677	-2.037461
C	1.078624	2.062769	-2.311101
C	-1.263495	1.663434	-1.634408
C	3.431912	-1.050183	-0.505401
C	-0.122351	-0.622658	1.682870
C	-1.875196	-2.273834	1.010254
C	-3.104880	2.416535	-2.879718
C	-3.140707	-3.952864	0.229800
C	-4.029402	-1.805947	0.535327
C	-4.244429	-3.113816	0.136670
C	-2.178899	-6.095080	-0.090114
C	-4.831303	0.402765	0.852435
H	4.550402	3.180633	0.229453
H	4.926691	2.521517	-1.340085
H	2.319412	2.193564	1.333774
H	3.132498	2.269039	-2.860129
H	0.746172	2.033040	-3.339768
H	4.735800	1.105984	1.242648
H	-1.965029	0.176247	1.248511
H	2.741632	-0.477809	-1.119919
H	3.057423	-1.124940	0.512662
H	3.547156	-2.048025	-0.927450
H	-3.317531	3.273334	-3.511285
H	-3.809854	2.395850	-2.048925
H	-3.197829	1.501597	-3.463362
H	-5.202570	-3.456912	-0.224673
H	-2.544256	-7.050845	-0.455017
H	-1.809053	-6.218041	0.927203
H	-1.366521	-5.754745	-0.731284
H	-4.126423	0.898452	0.184291
H	-5.800373	0.885255	0.760895
H	-4.489092	0.489096	1.883667
H	0.057949	-2.616582	1.514760

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	1.776737
S1	N13	1.661375
S1	O3	1.451535
S1	O4	1.447039
S2	C25	1.776292
S2	N12	1.643711
S2	O7	1.456715
S2	O6	1.455922
O5	C28	1.433084
O5	C24	1.316077
O8	C24	1.204799
O9	C26	1.213926
O10	C32	1.425981
O10	C29	1.322421
O11	C33	1.426160
O11	C30	1.322328
N12	C19	1.456297
N12	H39	1.014237
N13	C26	1.371180
N13	H40	1.030432
N14	C27	1.381052
N14	C26	1.371459
N14	H54	1.011513
N15	C29	1.325824
N15	C27	1.319999
N16	C30	1.329075
N16	C27	1.320676
C17	C21	1.397464
C17	C20	1.382225
C18	C19	1.505172
C18	C20	1.391945
C18	C22	1.385701
C19	H34	1.089344
C19	H35	1.088055
C20	H36	1.081627
C21	C24	1.492675
C21	C23	1.385661
C22	C23	1.388269
C22	H37	1.082254
C23	H38	1.081464
C25	H43	1.089539
C25	H42	1.087328
C25	H41	1.087074
C28	H45	1.089786
C28	H46	1.089216
C28	H44	1.085450
C29	C31	1.389560
C30	C31	1.384083
C31	H47	1.079962
C32	H50	1.089442
C32	H49	1.089422
C32	H48	1.086336
C33	H51	1.090403
C33	H53	1.089955
C33	H52	1.086404

Solvation input


CPCM Dielectric	-0.06906867Eh
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	-2407.87536728	Eh
Nuclear Repulsion	4178.39553715	Eh
Electronic Energy	-6586.27090443	Eh
One Electron Energy	-11619.17781886	Eh
Two Electron Energy	5032.90691443	Eh
Potential Energy	-4807.48147025	Eh
Kinetic Energy	2399.60610298	Eh
Virial Ratio	2.00344609
Dispersion correction	-0.035204469	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.68763	4.70032	-2.98731
y	-5.15157	4.75941	-0.39215
z	-10.06122	7.96335	-2.09787
μ [Debye]			9.33184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87536728	Eh
Final Single Point Energy	-2407.91057174
CPCM Dielectric	-0.06906867	Eh
Nuclear Repulsion	4178.39553715	Eh
Dispersion correction	-0.035204469	Eh

Report data

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