mesosulfuron_CONF281_water

Title:	mesosulfuron_CONF281_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428857
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_CONF281_water
S	-0.541547	1.895547	1.323498
S	4.974744	-0.215276	-0.650264
O	-1.745289	2.605986	0.931265
O	0.092745	2.206440	2.585878
O	-1.682061	3.114852	-2.250408
O	5.952842	-1.090069	-0.014508
O	5.192397	0.191793	-2.034639
O	-1.739852	0.960246	-1.646482
O	1.043650	-0.523626	1.894480
O	-3.364765	-5.513426	0.570039
O	-4.972334	-1.178694	0.182407
N	4.836226	1.109041	0.339752
N	-0.989692	0.297534	1.305217
N	-0.604129	-1.989402	1.424086
N	-1.976750	-3.748845	1.001619
N	-2.797319	-1.544864	0.793492
C	0.658292	2.067478	0.029436
C	2.955054	2.353762	-0.608429
C	4.409847	2.380250	-0.236218
C	1.993259	2.148161	0.376778
C	0.243273	2.212097	-1.296211
C	2.548256	2.504393	-1.924264
C	1.203010	2.449000	-2.265516
C	-1.173690	2.020599	-1.727236
C	3.388500	-0.997311	-0.561783
C	-0.108167	-0.717033	1.565720
C	-1.855737	-2.435200	1.053934
C	-3.030038	3.043261	-2.730285
C	-3.169424	-4.208052	0.650054
C	-3.989359	-2.022103	0.446727
C	-4.244757	-3.379074	0.354653
C	-2.283716	-6.396062	0.861838
C	-4.719990	0.223675	0.247904
H	4.577330	3.125955	0.539930
H	5.014901	2.677132	-1.095065
H	2.298784	2.051396	1.409123
H	3.283314	2.667840	-2.701286
H	0.911022	2.565679	-3.300415
H	5.656239	1.190293	0.931378
H	-1.925670	0.044165	0.957328
H	3.152349	-1.225851	0.472851
H	3.450619	-1.916448	-1.143061
H	2.624634	-0.354907	-0.991575
H	-3.257354	4.028821	-3.123357
H	-3.720696	2.809746	-1.920287
H	-3.130516	2.302874	-3.522303
H	-5.212018	-3.766215	0.070366
H	-2.678775	-7.398080	0.720590
H	-1.941664	-6.288298	1.890535
H	-1.444222	-6.244056	0.184391
H	-4.416028	0.533960	1.247801
H	-3.968583	0.525348	-0.480681
H	-5.663284	0.703593	0.002914
H	0.068328	-2.719248	1.618995

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	1.773068
S1	N13	1.659763
S1	O3	1.451746
S1	O4	1.446577
S2	C25	1.770756
S2	N12	1.659257
S2	O7	1.459305
S2	O6	1.458124
O5	C28	1.432637
O5	C24	1.315120
O8	C24	1.204744
O9	C26	1.213331
O10	C32	1.425784
O10	C29	1.322332
O11	C33	1.426396
O11	C30	1.321909
N12	C19	1.459285
N12	H39	1.014418
N13	C26	1.369049
N13	H40	1.030183
N14	C27	1.379228
N14	C26	1.372939
N14	H54	1.011367
N15	C29	1.325496
N15	C27	1.320244
N16	C30	1.330023
N16	C27	1.321781
C17	C21	1.396601
C17	C20	1.381772
C18	C19	1.501887
C18	C20	1.392104
C18	C22	1.385495
C19	H35	1.091718
C19	H34	1.089281
C20	H36	1.080946
C21	C24	1.493398
C21	C23	1.384475
C22	C23	1.388959
C22	H37	1.082030
C23	H38	1.081613
C25	H42	1.089291
C25	H43	1.086690
C25	H41	1.085571
C28	H45	1.089786
C28	H46	1.088835
C28	H44	1.085130
C29	C31	1.389535
C30	C31	1.383863
C31	H47	1.079950
C32	H49	1.089417
C32	H50	1.089399
C32	H48	1.086307
C33	H51	1.090167
C33	H52	1.089245
C33	H53	1.086345

Solvation input


CPCM Dielectric	-0.06711096Eh
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	-2407.87519375	Eh
Nuclear Repulsion	4150.37542332	Eh
Electronic Energy	-6558.25061708	Eh
One Electron Energy	-11563.95537868	Eh
Two Electron Energy	5005.70476161	Eh
Potential Energy	-4807.49038234	Eh
Kinetic Energy	2399.61518859	Eh
Virial Ratio	2.00344222
Dispersion correction	-0.034548177	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.42193	4.45639	-1.96554
y	-4.23785	4.13069	-0.10716
z	-8.32948	6.69833	-1.63114
μ [Debye]			6.49799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87519375	Eh
Final Single Point Energy	-2407.90974193
CPCM Dielectric	-0.06711096	Eh
Nuclear Repulsion	4150.37542332	Eh
Dispersion correction	-0.034548177	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License