propyrisulfuron_CONF44_water

Title:	propyrisulfuron_CONF44_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427841
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_CONF44_water
Cl	-5.024705	-0.148503	1.395076
S	-2.073228	-1.620940	0.003157
O	-1.893375	-2.017509	-1.378321
O	-2.936439	-2.387247	0.867967
O	-1.080453	-0.758996	2.652141
O	2.930550	-1.889129	-2.026358
O	5.529613	0.019181	1.313049
N	-1.907610	1.058439	-0.481511
N	-0.715473	0.966664	-1.052219
N	-3.776730	1.927832	0.350585
N	-0.529933	-1.575786	0.603313
N	1.099949	-0.785767	2.056316
N	2.008004	-1.383912	0.002983
N	3.315492	-0.398469	1.701809
C	-2.610288	0.022885	0.077626
C	-0.202677	2.085985	-1.485654
C	1.177020	2.011307	-2.058070
C	-2.644800	2.192762	-0.292744
C	2.259498	2.263175	-1.000760
C	-0.889016	3.328450	-1.383776
C	-2.109048	3.391082	-0.786666
C	-3.751464	0.618600	0.580497
C	2.261871	3.668440	-0.420694
C	-0.233736	-1.024398	1.824850
C	2.184460	-0.865175	1.205921
C	3.065674	-1.407726	-0.802242
C	4.364425	-0.439911	0.890690
C	4.306106	-0.942841	-0.404235
C	1.644851	-2.335574	-2.454637
C	5.621565	0.591243	2.616525
H	1.326416	1.024782	-2.499001
H	1.274770	2.741688	-2.863793
H	3.227083	2.057446	-1.462692
H	2.143155	1.538449	-0.191760
H	-0.427427	4.218015	-1.787836
H	-2.660865	4.313811	-0.681197
H	1.358014	3.882176	0.151973
H	3.106714	3.800625	0.256147
H	2.346803	4.423713	-1.204133
H	1.296506	-0.386682	2.965033
H	5.165931	-0.959205	-1.057455
H	1.780678	-2.688881	-3.472948
H	0.917080	-1.523051	-2.459090
H	1.278055	-3.158852	-1.841291
H	5.393747	-0.137125	3.394398
H	4.964028	1.453645	2.724438
H	6.653579	0.914302	2.721577
H	0.249266	-1.658460	-0.068106

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	1.695031
S2	C15	1.730936
S2	N11	1.656498
S2	O3	1.448480
S2	O4	1.442309
O5	C24	1.213169
O6	C29	1.426800
O6	C26	1.322296
O7	C30	1.426450
O7	C27	1.321672
N8	C15	1.370680
N8	C18	1.365932
N8	N9	1.324885
N9	C16	1.305261
N10	C22	1.329506
N10	C18	1.328656
N11	C24	1.372557
N11	H48	1.031886
N12	C25	1.380450
N12	C24	1.374495
N12	H40	1.011766
N13	C26	1.329519
N13	C25	1.321849
N14	C27	1.326609
N14	C25	1.320209
C15	C22	1.382041
C16	C17	1.495594
C16	C20	1.423081
C17	C19	1.533982
C17	H32	1.091880
C17	H31	1.090858
C18	C21	1.402484
C19	C23	1.520280
C19	H34	1.092357
C19	H33	1.091754
C20	C21	1.359758
C20	H35	1.080581
C21	H36	1.080303
C23	H39	1.091525
C23	H37	1.091141
C23	H38	1.090572
C26	C28	1.383184
C27	C28	1.390385
C28	H41	1.079937
C29	H43	1.090809
C29	H44	1.090192
C29	H42	1.086385
C30	H46	1.089834
C30	H45	1.089728
C30	H47	1.086488

Solvation input


CPCM Dielectric	-0.05379333Eh
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	-2238.49944890	Eh
Nuclear Repulsion	3613.16633972	Eh
Electronic Energy	-5851.66578863	Eh
One Electron Energy	-10257.60364750	Eh
Two Electron Energy	4405.93785888	Eh
Potential Energy	-4469.92123332	Eh
Kinetic Energy	2231.42178442	Eh
Virial Ratio	2.00317182
Dispersion correction	-0.031479304	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.71850	-38.78698	4.93152
y	18.57731	-15.16424	3.41307
z	-10.90582	9.25411	-1.65171
μ [Debye]			15.81175

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.4994489	Eh
Final Single Point Energy	-2238.53092821
CPCM Dielectric	-0.05379333	Eh
Nuclear Repulsion	3613.16633972	Eh
Dispersion correction	-0.031479304	Eh

Report data

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