azimsulfuron_CONF27_water

Title:	azimsulfuron_CONF27_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427263
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H16N10O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

45
azimsulfuron_CONF27_water
S	-2.030369	0.690191	-1.319710
O	-2.680553	1.867345	-1.847077
O	-1.916013	-0.490992	-2.146055
O	-1.058281	2.753841	0.504095
O	3.109814	-1.133056	-2.129480
O	5.574049	1.358283	0.914217
N	-3.832138	0.904833	0.766320
N	-0.476668	1.056210	-0.883433
N	-4.269971	0.269603	1.837682
N	-1.710679	-3.118267	1.406627
N	-0.460060	-1.870689	0.098373
N	-0.614538	-3.719007	1.034553
N	1.115620	2.162867	0.400131
N	0.143615	-3.001588	0.260952
N	2.092570	0.494708	-0.887298
N	3.340474	1.772890	0.655130
C	-2.810508	0.235297	0.186215
C	-2.581829	-0.904201	0.942423
C	-3.534291	-0.816563	1.962295
C	-1.597362	-1.951728	0.801116
C	-4.473067	2.151747	0.388363
C	-0.198029	2.038299	0.031245
C	2.228346	1.434629	0.029869
C	-0.236983	-5.045023	1.475425
C	3.187987	-0.184553	-1.212034
C	4.423340	1.083359	0.323707
C	4.415684	0.068193	-0.625408
C	1.857759	-1.372134	-2.771297
C	5.619651	2.387435	1.900185
H	-3.696744	-1.499401	2.780413
H	0.276035	0.401245	-1.138257
H	-5.154624	2.407475	1.191784
H	-5.039265	2.036892	-0.531614
H	-3.742199	2.944839	0.277768
H	0.524582	-4.975426	2.247503
H	0.145298	-5.608383	0.630380
H	-1.116111	-5.538397	1.873073
H	5.305829	-0.483619	-0.888962
H	1.098900	-1.701235	-2.062281
H	2.042620	-2.168244	-3.486868
H	1.505868	-0.490105	-3.306497
H	6.648793	2.414119	2.246921
H	4.964177	2.168909	2.742399
H	5.357859	3.358501	1.481370
H	1.282979	2.880739	1.092958

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	1.755949
S1	N8	1.654779
S1	O3	1.446069
S1	O2	1.444488
O4	C22	1.214751
O5	C28	1.427140
O5	C25	1.321921
O6	C29	1.425962
O6	C26	1.322277
N7	C21	1.452045
N7	C17	1.352231
N7	N9	1.320239
N8	C22	1.370684
N8	H31	1.029794
N9	C19	1.317767
N10	C20	1.319203
N10	N12	1.304167
N11	C20	1.339355
N11	N14	1.292203
N12	C24	1.447492
N12	N14	1.299209
N13	C23	1.380429
N13	C22	1.370134
N13	H45	1.011612
N15	C25	1.329206
N15	C23	1.320258
N16	C26	1.325856
N16	C23	1.319924
C17	C18	1.386579
C18	C20	1.444457
C18	C19	1.398214
C19	H30	1.077950
C21	H33	1.086338
C21	H32	1.084160
C21	H34	1.084156
C24	H35	1.086706
C24	H36	1.085179
C24	H37	1.083701
C25	C27	1.383926
C26	C27	1.389763
C27	H38	1.079961
C28	H41	1.090065
C28	H39	1.089439
C28	H40	1.086281
C29	H44	1.089454
C29	H43	1.089369
C29	H42	1.086311

Solvation input


CPCM Dielectric	-0.04539038Eh
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	-1826.99158613	Eh
Nuclear Repulsion	3199.49470826	Eh
Electronic Energy	-5026.48629440	Eh
One Electron Energy	-8864.66121757	Eh
Two Electron Energy	3838.17492317	Eh
Potential Energy	-3647.56356487	Eh
Kinetic Energy	1820.57197874	Eh
Virial Ratio	2.00352615
Dispersion correction	-0.025219644	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.69283	-7.30849	2.38434
y	-3.83590	2.08006	-1.75583
z	5.02128	-3.22841	1.79287
μ [Debye]			8.79860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1826.99158613	Eh
Final Single Point Energy	-1827.01680578
CPCM Dielectric	-0.04539038	Eh
Nuclear Repulsion	3199.49470826	Eh
Dispersion correction	-0.025219644	Eh

Report data

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