mesosulfuron_CONF249_water

Title:	mesosulfuron_CONF249_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428866
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_CONF249_water
S	-0.645723	1.508712	-1.752739
S	4.946055	-0.234386	0.335515
O	-0.091557	1.461671	-3.087819
O	-1.822740	2.315981	-1.491550
O	-1.518386	3.694048	1.445296
O	5.476698	0.493099	1.480962
O	5.675626	-1.378503	-0.191648
O	-1.673233	1.460924	1.419454
O	0.907484	-0.994762	-1.763799
O	-3.302289	-5.344542	1.309377
O	-4.964016	-1.092438	0.482850
N	4.835037	0.846475	-0.899733
N	-1.086492	-0.021739	-1.279743
N	-0.678806	-2.250809	-0.769682
N	-1.982382	-3.796842	0.265277
N	-2.829743	-1.631220	-0.142646
C	0.634866	1.993257	-0.625581
C	2.974317	2.358533	-0.222093
C	4.405467	2.218509	-0.666324
C	1.946144	1.935748	-1.059112
C	0.309489	2.501302	0.633403
C	2.655991	2.874671	1.024363
C	1.335191	2.959458	1.444135
C	-1.077198	2.481940	1.188055
C	3.315030	-0.806990	0.752036
C	-0.214497	-1.076539	-1.306181
C	-1.891714	-2.561043	-0.189785
C	-2.821676	3.806926	2.029914
C	-3.138104	-4.124881	0.825947
C	-3.985016	-1.978080	0.417624
C	-4.205782	-3.242303	0.935389
C	-2.230025	-6.279388	1.214769
C	-4.758253	0.211719	-0.056935
H	5.074268	2.683742	0.054550
H	4.556821	2.742910	-1.609026
H	2.178857	1.562155	-2.047144
H	3.442048	3.217968	1.684368
H	1.112736	3.363183	2.422561
H	4.512527	0.429643	-1.766125
H	-1.994140	-0.160008	-0.812459
H	3.425604	-1.579121	1.512629
H	2.840176	-1.228812	-0.130247
H	2.715523	0.006956	1.151488
H	-3.001612	4.870432	2.148964
H	-2.861615	3.319568	3.002819
H	-3.582737	3.383217	1.375637
H	-5.143520	-3.523511	1.391317
H	-1.347338	-5.937454	1.753948
H	-1.963607	-6.483465	0.178320
H	-2.597379	-7.192388	1.674746
H	-3.962678	0.740023	0.467472
H	-4.541872	0.177010	-1.124759
H	-5.693424	0.743054	0.095329
H	-0.011249	-3.010135	-0.795258

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	1.773465
S1	N13	1.661410
S1	O4	1.450956
S1	O3	1.446289
S2	C25	1.778091
S2	N12	1.645121
S2	O6	1.457006
S2	O7	1.455740
O5	C28	1.432859
O5	C24	1.315304
O8	C24	1.204690
O9	C26	1.214472
O10	C32	1.425706
O10	C29	1.322208
O11	C33	1.426370
O11	C30	1.321763
N12	C19	1.456533
N12	H39	1.014099
N13	C26	1.368823
N13	H40	1.030193
N14	C27	1.379736
N14	C26	1.371978
N14	H54	1.011367
N15	C29	1.325765
N15	C27	1.320038
N16	C30	1.329989
N16	C27	1.321624
C17	C21	1.396073
C17	C20	1.382283
C18	C19	1.505038
C18	C20	1.391577
C18	C22	1.386139
C19	H35	1.089308
C19	H34	1.087840
C20	H36	1.081635
C21	C24	1.493625
C21	C23	1.385373
C22	C23	1.388492
C22	H37	1.082287
C23	H38	1.081572
C25	H41	1.089456
C25	H42	1.087126
C25	H43	1.086958
C28	H46	1.089413
C28	H45	1.088879
C28	H44	1.085170
C29	C31	1.389553
C30	C31	1.383863
C31	H47	1.079954
C32	H49	1.089428
C32	H48	1.089389
C32	H50	1.086323
C33	H52	1.090080
C33	H51	1.089517
C33	H53	1.086299

Solvation input


CPCM Dielectric	-0.06917745Eh
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	-2407.87665785	Eh
Nuclear Repulsion	4154.69651662	Eh
Electronic Energy	-6562.57317447	Eh
One Electron Energy	-11571.73728935	Eh
Two Electron Energy	5009.16411488	Eh
Potential Energy	-4807.47949792	Eh
Kinetic Energy	2399.60284007	Eh
Virial Ratio	2.00344799
Dispersion correction	-0.034706860	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.75184	4.05032	-2.70152
y	-1.51454	1.91349	0.39895
z	10.16928	-8.32277	1.84651
μ [Debye]			8.37907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87665785	Eh
Final Single Point Energy	-2407.91136471
CPCM Dielectric	-0.06917745	Eh
Nuclear Repulsion	4154.69651662	Eh
Dispersion correction	-0.034706860	Eh

Report data

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