propyrisulfuron_CONF7_water

Title:	propyrisulfuron_CONF7_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427835
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18ClN7O5S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
propyrisulfuron_CONF7_water
Cl	-4.923016	-0.222656	1.595955
S	-2.007603	-1.595270	0.032389
O	-1.822038	-1.975244	-1.353045
O	-2.833552	-2.400227	0.899823
O	-1.047223	-0.741111	2.689857
O	3.036039	-1.698898	-1.962779
O	5.625384	-0.140558	1.562886
N	-1.966472	1.085794	-0.465709
N	-0.812902	1.030584	-1.120949
N	-3.799040	1.894430	0.496653
N	-0.464917	-1.494506	0.626079
N	1.140951	-0.749951	2.128293
N	2.078408	-1.269776	0.067130
N	3.381243	-0.458576	1.859522
C	-2.603997	0.024945	0.126201
C	-0.369035	2.166785	-1.582615
C	0.933381	2.155975	-2.317038
C	-2.719948	2.195784	-0.215825
C	2.001162	3.024842	-1.647548
C	-1.075857	3.391059	-1.408975
C	-2.249845	3.415334	-0.727210
C	-3.725759	0.583888	0.708028
C	2.398575	2.535652	-0.263852
C	-0.188352	-0.980457	1.868345
C	2.244185	-0.834433	1.304317
C	3.157626	-1.299548	-0.708243
C	4.451668	-0.506256	1.077725
C	4.406732	-0.919858	-0.249434
C	1.751341	-2.094406	-2.442146
C	5.707583	0.314617	2.912239
H	1.288444	1.128207	-2.405747
H	0.756549	2.521751	-3.331570
H	1.657314	4.061031	-1.593089
H	2.878446	3.034653	-2.297099
H	-0.667020	4.299445	-1.828134
H	-2.815783	4.321991	-0.571551
H	1.552812	2.503751	0.425452
H	2.826580	1.534075	-0.317132
H	3.153770	3.186226	0.177769
H	1.325462	-0.397412	3.058360
H	5.284554	-0.943394	-0.878102
H	1.366483	-2.956763	-1.897523
H	1.899263	-2.371241	-3.481948
H	1.030962	-1.276672	-2.396801
H	6.752187	0.565989	3.072286
H	5.414012	-0.461258	3.618438
H	5.096990	1.201956	3.075512
H	0.318993	-1.549112	-0.042004

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C22	1.694801
S2	C15	1.729041
S2	N11	1.656050
S2	O3	1.448531
S2	O4	1.443118
O5	C24	1.212365
O6	C29	1.427119
O6	C26	1.322167
O7	C30	1.426427
O7	C27	1.321637
N8	C15	1.371932
N8	C18	1.364641
N8	N9	1.327822
N9	C16	1.304265
N10	C22	1.329500
N10	C18	1.327734
N11	C24	1.372574
N11	H48	1.031422
N12	C25	1.379565
N12	C24	1.373955
N12	H40	1.011609
N13	C26	1.329211
N13	C25	1.321982
N14	C27	1.326382
N14	C25	1.320008
C15	C22	1.381771
C16	C17	1.495253
C16	C20	1.424288
C17	C19	1.530785
C17	H32	1.092857
C17	H31	1.090984
C18	C21	1.403500
C19	C23	1.520480
C19	H33	1.093108
C19	H34	1.091623
C20	C21	1.357807
C20	H35	1.080744
C21	H36	1.080066
C23	H37	1.091546
C23	H38	1.090497
C23	H39	1.090227
C26	C28	1.383812
C27	C28	1.390840
C28	H41	1.079976
C29	H44	1.090730
C29	H42	1.090133
C29	H43	1.086143
C30	H46	1.089442
C30	H47	1.089428
C30	H45	1.086278

Solvation input


CPCM Dielectric	-0.05370085Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2238.50068002	Eh
Nuclear Repulsion	3603.52551426	Eh
Electronic Energy	-5842.02619428	Eh
One Electron Energy	-10238.61099037	Eh
Two Electron Energy	4396.58479609	Eh
Potential Energy	-4469.92837363	Eh
Kinetic Energy	2231.42769360	Eh
Virial Ratio	2.00316971
Dispersion correction	-0.031158480	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.02275	-38.31308	4.70966
y	17.26831	-13.76049	3.50783
z	-12.21403	10.46782	-1.74621
μ [Debye]			15.57253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50068002	Eh
Final Single Point Energy	-2238.5318385
CPCM Dielectric	-0.05370085	Eh
Nuclear Repulsion	3603.52551426	Eh
Dispersion correction	-0.031158480	Eh

Report data

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