propyrisulfuron_CONF21_water

Title:	propyrisulfuron_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427855
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_CONF21_water
Cl	-5.095604	-0.481920	1.188325
S	-1.994749	-1.446375	-0.284989
O	-1.730917	-1.631051	-1.697528
O	-2.820034	-2.395061	0.422320
O	-1.146962	-0.698445	2.451283
O	3.168004	-1.995465	-1.912182
O	5.571945	-0.141125	1.595494
N	-2.075505	1.289772	-0.375294
N	-0.866640	1.405895	-0.909184
N	-4.040297	1.835364	0.509198
N	-0.482984	-1.365951	0.385466
N	1.066520	-0.745479	1.994981
N	2.106116	-1.413489	0.027037
N	3.315095	-0.445757	1.807148
C	-2.680608	0.117577	-0.002185
C	-0.466915	2.622099	-1.150581
C	0.897866	2.813299	-1.733207
C	-2.928444	2.303175	-0.045116
C	1.761336	1.565565	-1.802427
C	-1.275389	3.762906	-0.876282
C	-2.505883	3.612747	-0.323690
C	-3.887167	0.514792	0.542068
C	3.144968	1.866818	-2.354089
C	-0.254335	-0.929430	1.662818
C	2.208731	-0.878363	1.231797
C	3.223478	-1.499402	-0.688347
C	4.424343	-0.555506	1.088021
C	4.447958	-1.084158	-0.197290
C	1.906924	-2.399459	-2.440818
C	5.588613	0.442987	2.895798
H	0.777830	3.247337	-2.731381
H	1.404188	3.583312	-1.143033
H	1.272294	0.809586	-2.420289
H	1.848771	1.136166	-0.802920
H	-0.888757	4.745412	-1.107414
H	-3.149190	4.448542	-0.090203
H	3.090169	2.317238	-3.346570
H	3.690355	2.555420	-1.706942
H	3.740958	0.958149	-2.441630
H	1.212496	-0.375940	2.925198
H	5.356339	-1.153038	-0.777060
H	1.445747	-3.180920	-1.837424
H	2.116331	-2.795214	-3.430362
H	1.223550	-1.555176	-2.540792
H	4.978931	1.344786	2.939308
H	6.625895	0.704695	3.084531
H	5.252393	-0.258209	3.658562
H	0.335911	-1.491448	-0.227818

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	1.694521
S2	C15	1.730990
S2	N11	1.655721
S2	O3	1.448785
S2	O4	1.442701
O5	C24	1.213183
O6	C29	1.425830
O6	C26	1.321714
O7	C30	1.425572
O7	C27	1.321450
N8	C15	1.370913
N8	C18	1.365104
N8	N9	1.326604
N9	C16	1.302768
N10	C22	1.329827
N10	C18	1.327527
N11	C24	1.369109
N11	H48	1.030755
N12	C25	1.380128
N12	C24	1.374346
N12	H40	1.011520
N13	C26	1.329531
N13	C25	1.322247
N14	C27	1.326507
N14	C25	1.319931
C15	C22	1.381946
C16	C17	1.496208
C16	C20	1.424890
C17	C19	1.518951
C17	H31	1.095057
C17	H32	1.094343
C18	C21	1.403973
C19	C23	1.519711
C19	H33	1.091980
C19	H34	1.091349
C20	C21	1.357211
C20	H35	1.080844
C21	H36	1.080238
C23	H37	1.091283
C23	H38	1.091063
C23	H39	1.090205
C26	C28	1.383082
C27	C28	1.389984
C28	H41	1.079830
C29	H44	1.090783
C29	H42	1.089702
C29	H43	1.086126
C30	H45	1.089425
C30	H47	1.089279
C30	H46	1.086308

Solvation input


CPCM Dielectric	-0.05360194Eh
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	-2238.49919855	Eh
Nuclear Repulsion	3587.07241473	Eh
Electronic Energy	-5825.57161329	Eh
One Electron Energy	-10205.92397369	Eh
Two Electron Energy	4380.35236040	Eh
Potential Energy	-4469.94571018	Eh
Kinetic Energy	2231.44651163	Eh
Virial Ratio	2.00316059
Dispersion correction	-0.030617563	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	44.96789	-40.32310	4.64479
y	14.79628	-11.20389	3.59240
z	-13.92236	12.95119	-0.97117
μ [Debye]			15.12798

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49919855	Eh
Final Single Point Energy	-2238.52981612
CPCM Dielectric	-0.05360194	Eh
Nuclear Repulsion	3587.07241473	Eh
Dispersion correction	-0.030617563	Eh

Report data

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