pyrazosulfuron_CONF4_water

Title:	pyrazosulfuron_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426436
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H18N6O7S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
pyrazosulfuron_CONF4_water
S	1.721264	-0.810711	1.554421
O	1.725964	0.437237	2.283569
O	2.129794	-2.025292	2.221659
O	2.285963	2.566642	-1.602113
O	0.751444	1.664502	-0.239650
O	0.622147	-2.834483	-0.240195
O	-3.058204	1.907396	1.609389
O	-5.664277	-0.522736	-1.363258
N	3.684029	-1.449683	-0.281111
N	0.179030	-0.979750	0.989984
N	4.317375	-0.989403	-1.350104
N	-1.435102	-1.918603	-0.390254
N	-2.223459	0.013282	0.634396
N	-3.546551	-1.231337	-0.872740
C	2.702652	-0.612604	0.104171
C	2.714362	0.463080	-0.772974
C	3.751748	0.158996	-1.658906
C	4.110095	-2.722851	0.275725
C	1.808170	1.613497	-0.820227
C	-0.157231	-1.967455	0.100872
C	1.493481	3.755248	-1.792022
C	-2.441760	-0.994755	-0.191065
C	1.614392	4.714964	-0.632088
C	-3.218995	0.880863	0.792823
C	-4.528730	-0.356198	-0.706599
C	-4.427498	0.747544	0.131518
C	-1.816387	2.061093	2.295821
C	-5.802334	-1.640961	-2.237752
H	4.094565	0.724375	-2.509985
H	-0.488867	-0.205382	1.120269
H	4.862800	-3.119055	-0.396431
H	3.277563	-3.416179	0.327578
H	4.548423	-2.590624	1.260220
H	0.454355	3.483216	-1.980569
H	1.893164	4.200339	-2.700737
H	1.078211	5.631403	-0.879553
H	1.182758	4.316143	0.284644
H	2.654325	4.980701	-0.442491
H	-5.235760	1.452453	0.258644
H	-1.601657	1.206775	2.937906
H	-0.992964	2.220805	1.600790
H	-1.932276	2.945547	2.915648
H	-6.801099	-1.561241	-2.657585
H	-5.071532	-1.613981	-3.045263
H	-5.713859	-2.585211	-1.701604
H	-1.657223	-2.663660	-1.037552

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	C15	1.762270
S1	N10	1.650954
S1	O2	1.445356
S1	O3	1.444753
O4	C21	1.441138
O4	C19	1.322164
O5	C19	1.206790
O6	C20	1.214699
O7	C27	1.427207
O7	C24	1.321516
O8	C28	1.426263
O8	C25	1.322272
N9	C18	1.453463
N9	C15	1.346196
N9	N11	1.325040
N10	C20	1.370822
N10	H30	1.030877
N11	C17	1.316857
N12	C22	1.380772
N12	C20	1.369871
N12	H46	1.011653
N13	C24	1.329995
N13	C22	1.321053
N14	C25	1.325951
N14	C22	1.319551
C15	C16	1.388026
C16	C19	1.465222
C16	C17	1.397681
C17	H29	1.077735
C18	H33	1.085747
C18	H32	1.084667
C18	H31	1.084129
C21	C23	1.510338
C21	H34	1.090566
C21	H35	1.087941
C23	H36	1.090224
C23	H38	1.089965
C23	H37	1.088928
C24	C26	1.384044
C25	C26	1.389581
C26	H39	1.079975
C27	H40	1.090065
C27	H41	1.089312
C27	H42	1.086220
C28	H45	1.089445
C28	H44	1.089437
C28	H43	1.086346

Solvation input


CPCM Dielectric	-0.04153831Eh
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	-1797.80113498	Eh
Nuclear Repulsion	3080.89206967	Eh
Electronic Energy	-4878.69320465	Eh
One Electron Energy	-8591.23214136	Eh
Two Electron Energy	3712.53893670	Eh
Potential Energy	-3589.15698351	Eh
Kinetic Energy	1791.35584852	Eh
Virial Ratio	2.00359799
Dispersion correction	-0.025547921	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-4.91270	3.15204	-1.76066
y	13.07215	-11.84257	1.22959
z	-6.52133	4.64419	-1.87715
μ [Debye]			7.24992

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1797.80113498	Eh
Final Single Point Energy	-1797.8266829
CPCM Dielectric	-0.04153831	Eh
Nuclear Repulsion	3080.89206967	Eh
Dispersion correction	-0.025547921	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License