propyrisulfuron_CONF45_water

Title:	propyrisulfuron_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427840
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_CONF45_water
Cl	-5.005533	-0.155219	1.443669
S	-2.067244	-1.621473	0.011321
O	-1.885224	-2.020436	-1.369051
O	-2.921611	-2.389271	0.883437
O	-1.079185	-0.730178	2.649087
O	2.953638	-1.856976	-2.014176
O	5.542164	0.006048	1.359128
N	-1.922535	1.056794	-0.484057
N	-0.740050	0.966137	-1.074283
N	-3.775982	1.923853	0.383334
N	-0.522496	-1.561761	0.608769
N	1.103850	-0.775555	2.066804
N	2.019361	-1.361550	0.012050
N	3.322232	-0.398299	1.727408
C	-2.615715	0.019350	0.082811
C	-0.231395	2.086876	-1.508115
C	1.138607	2.009714	-2.102918
C	-2.655203	2.190869	-0.278136
C	2.241178	2.246494	-1.063663
C	-0.913467	3.330145	-1.388154
C	-2.124741	3.391215	-0.773323
C	-3.747599	0.613648	0.608029
C	2.254691	3.641857	-0.460783
C	-0.229896	-1.006033	1.828712
C	2.191777	-0.854310	1.220678
C	3.082981	-1.385872	-0.785368
C	4.377222	-0.441492	0.924264
C	4.323819	-0.932171	-0.375515
C	1.667707	-2.289721	-2.455346
C	5.629763	0.554327	2.673295
H	1.274625	1.024438	-2.551003
H	1.228430	2.744693	-2.905426
H	3.199162	2.049780	-1.548708
H	2.142509	1.507340	-0.265565
H	-0.455860	4.221748	-1.792279
H	-2.674080	4.313778	-0.654978
H	2.328974	4.409885	-1.232714
H	1.359931	3.846899	0.128890
H	3.109663	3.761613	0.205171
H	1.298453	-0.378182	2.976531
H	5.188173	-0.950636	-1.022636
H	1.803654	-2.613569	-3.483125
H	0.939993	-1.477619	-2.436647
H	1.300393	-3.129825	-1.865769
H	4.984220	1.424192	2.789470
H	6.665243	0.859912	2.793066
H	5.383604	-0.183427	3.435954
H	0.257844	-1.646666	-0.060969

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	1.694653
S2	C15	1.731540
S2	N11	1.657334
S2	O3	1.448354
S2	O4	1.442235
O5	C24	1.212602
O6	C29	1.426716
O6	C26	1.322361
O7	C30	1.426646
O7	C27	1.321548
N8	C15	1.370448
N8	C18	1.365772
N8	N9	1.324710
N9	C16	1.304989
N10	C22	1.329636
N10	C18	1.328528
N11	C24	1.372119
N11	H48	1.031837
N12	C25	1.380477
N12	C24	1.374295
N12	H40	1.011622
N13	C26	1.329569
N13	C25	1.322044
N14	C27	1.326616
N14	C25	1.320095
C15	C22	1.382102
C16	C17	1.495543
C16	C20	1.423141
C17	C19	1.533551
C17	H32	1.091916
C17	H31	1.090894
C18	C21	1.402651
C19	C23	1.520094
C19	H34	1.092266
C19	H33	1.091649
C20	C21	1.359754
C20	H35	1.080591
C21	H36	1.080232
C23	H37	1.091450
C23	H38	1.091033
C23	H39	1.090327
C26	C28	1.383294
C27	C28	1.390339
C28	H41	1.079914
C29	H43	1.090609
C29	H44	1.090090
C29	H42	1.086135
C30	H45	1.089444
C30	H47	1.089277
C30	H46	1.086253

Solvation input


CPCM Dielectric	-0.05345746Eh
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	-2238.49939511	Eh
Nuclear Repulsion	3611.97027786	Eh
Electronic Energy	-5850.46967297	Eh
One Electron Energy	-10255.25177103	Eh
Two Electron Energy	4404.78209806	Eh
Potential Energy	-4469.92905013	Eh
Kinetic Energy	2231.42965502	Eh
Virial Ratio	2.00316826
Dispersion correction	-0.031416641	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.60475	-38.71191	4.89284
y	18.48099	-15.09258	3.38841
z	-11.23018	9.56840	-1.66178
μ [Debye]			15.70633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49939511	Eh
Final Single Point Energy	-2238.53081175
CPCM Dielectric	-0.05345746	Eh
Nuclear Repulsion	3611.97027786	Eh
Dispersion correction	-0.031416641	Eh

Report data

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