mesosulfuron_CONF310_water

Title:	mesosulfuron_CONF310_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/428844
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_CONF310_water
S	0.298311	-0.118286	-1.316420
S	5.595965	2.037797	-1.034017
O	1.394351	-0.854786	-1.910109
O	-0.646100	0.574841	-2.174333
O	-1.559168	3.378611	-0.607122
O	7.046644	2.070779	-1.168389
O	4.859185	3.293551	-0.971998
O	-2.043882	1.440014	0.399393
O	1.035525	-1.985586	0.851082
O	-4.980571	-4.652355	2.539897
O	-4.994956	-1.480338	-0.846156
N	5.192665	1.159926	0.308329
N	-0.644912	-1.155270	-0.431727
N	-1.064029	-2.726765	1.221029
N	-3.012906	-3.693061	1.879693
N	-3.028002	-2.077264	0.159271
C	0.974332	1.051641	-0.168336
C	2.928298	1.899599	0.942680
C	4.370153	1.763718	1.344682
C	2.310661	0.926018	0.166765
C	0.217600	2.143397	0.257577
C	2.184622	2.994017	1.357217
C	0.844796	3.116136	1.021147
C	-1.249481	2.260401	0.014409
C	4.956867	1.080929	-2.379965
C	-0.142518	-1.953635	0.558526
C	-2.431464	-2.828840	1.068559
C	-2.949214	3.629242	-0.847883
C	-4.328183	-3.807151	1.759664
C	-4.347084	-2.205043	0.049920
C	-5.073638	-3.075237	0.843272
C	-4.250099	-5.428680	3.486979
C	-4.261723	-0.567054	-1.660576
H	4.437395	1.087285	2.197216
H	4.753205	2.726706	1.687606
H	2.883753	0.078291	-0.180918
H	2.653114	3.772791	1.945081
H	0.288532	3.978373	1.362820
H	5.960310	0.595461	0.650402
H	-1.668596	-1.120998	-0.546984
H	5.411463	0.093248	-2.373473
H	5.205781	1.594616	-3.307486
H	3.876579	0.994249	-2.291080
H	-3.504305	3.705840	0.085982
H	-3.386586	2.849702	-1.471154
H	-2.992660	4.577316	-1.374546
H	-6.145068	-3.178218	0.755627
H	-3.527744	-6.082784	3.000014
H	-4.991061	-6.034917	4.000290
H	-3.736233	-4.800584	4.213715
H	-4.996223	-0.095516	-2.307402
H	-3.774280	0.199551	-1.059232
H	-3.525468	-1.080111	-2.279601
H	-0.667903	-3.313078	1.943849

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	1.773085
S1	N13	1.657615
S1	O4	1.452016
S1	O3	1.447827
S2	C25	1.770768
S2	N12	1.653844
S2	O6	1.457262
S2	O7	1.457261
O5	C28	1.432833
O5	C24	1.316283
O8	C24	1.205123
O9	C26	1.214247
O10	C32	1.425915
O10	C29	1.322401
O11	C33	1.426534
O11	C30	1.322077
N12	C19	1.454345
N12	H39	1.012380
N13	C26	1.367621
N13	H40	1.030722
N14	C27	1.379690
N14	C26	1.373253
N14	H54	1.011508
N15	C29	1.325661
N15	C27	1.320186
N16	C30	1.329760
N16	C27	1.321941
C17	C21	1.394983
C17	C20	1.383419
C18	C19	1.503002
C18	C20	1.389741
C18	C22	1.386595
C19	H35	1.091637
C19	H34	1.090366
C20	H36	1.080722
C21	C24	1.491693
C21	C23	1.386591
C22	C23	1.386719
C22	H37	1.082385
C23	H38	1.081491
C25	H42	1.089095
C25	H43	1.087399
C25	H41	1.087296
C28	H45	1.089699
C28	H44	1.089081
C28	H46	1.085406
C29	C31	1.389667
C30	C31	1.383664
C31	H47	1.079930
C32	H48	1.089396
C32	H50	1.089361
C32	H49	1.086295
C33	H53	1.090179
C33	H52	1.089449
C33	H51	1.086380

Solvation input


CPCM Dielectric	-0.06939860Eh
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	-2407.87388797	Eh
Nuclear Repulsion	4078.57103628	Eh
Electronic Energy	-6486.44492425	Eh
One Electron Energy	-11421.63916560	Eh
Two Electron Energy	4935.19424135	Eh
Potential Energy	-4807.48146297	Eh
Kinetic Energy	2399.60757500	Eh
Virial Ratio	2.00344486
Dispersion correction	-0.032790651	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.12679	5.68058	-2.44621
y	1.07875	-1.73074	-0.65199
z	4.19715	-1.66523	2.53192
μ [Debye]			9.10079

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2407.87388797	Eh
Final Single Point Energy	-2407.90667862
CPCM Dielectric	-0.0693986	Eh
Nuclear Repulsion	4078.57103628	Eh
Dispersion correction	-0.032790651	Eh

Report data

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