propyrisulfuron_CONF26_water

Title:	propyrisulfuron_CONF26_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427850
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_CONF26_water
Cl	-4.894428	-0.327015	1.584999
S	-2.043340	-1.524861	-0.215276
O	-1.844527	-1.804922	-1.622102
O	-2.848391	-2.411343	0.589682
O	-1.116964	-0.757748	2.474127
O	3.078812	-1.846371	-2.058400
O	5.609438	-0.405188	1.556126
N	-2.088384	1.181212	-0.548999
N	-0.973719	1.195887	-1.270060
N	-3.874869	1.883425	0.572702
N	-0.505063	-1.419445	0.389817
N	1.082834	-0.785478	1.958581
N	2.064289	-1.338813	-0.074090
N	3.340554	-0.591478	1.764815
C	-2.678562	0.068743	-0.005946
C	-0.572896	2.371994	-1.666464
C	0.690171	2.445433	-2.462272
C	-2.842329	2.255956	-0.175116
C	1.826630	3.131843	-1.698265
C	-1.284570	3.567340	-1.360528
C	-2.419948	3.519098	-0.617189
C	-3.768949	0.562817	0.683762
C	2.331261	2.322926	-0.514861
C	-0.244369	-0.977821	1.660777
C	2.207131	-0.912756	1.169340
C	3.171310	-1.441032	-0.803343
C	4.436745	-0.708997	1.027789
C	4.421587	-1.137265	-0.294906
C	1.788390	-2.111899	-2.604141
C	5.666050	0.053317	2.905528
H	0.992170	1.438831	-2.756471
H	0.485414	3.002915	-3.379299
H	1.505241	4.122827	-1.366929
H	2.646834	3.300755	-2.398276
H	-0.910574	4.511180	-1.731695
H	-2.990681	4.400010	-0.361934
H	2.739343	1.368604	-0.849729
H	3.126942	2.852127	0.009686
H	1.544031	2.116599	0.212248
H	1.253686	-0.461263	2.901457
H	5.321643	-1.221759	-0.885723
H	1.961080	-2.418696	-3.631615
H	1.161514	-1.219111	-2.605593
H	1.283551	-2.920279	-2.075205
H	5.111774	0.981680	3.038816
H	6.717882	0.233353	3.108382
H	5.290466	-0.695162	3.602221
H	0.292369	-1.506211	-0.257423

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	1.694323
S2	C15	1.728265
S2	N11	1.656365
S2	O3	1.448144
S2	O4	1.442884
O5	C24	1.213010
O6	C29	1.426018
O6	C26	1.322128
O7	C30	1.426295
O7	C27	1.321608
N8	C15	1.371424
N8	C18	1.365026
N8	N9	1.327638
N9	C16	1.304233
N10	C22	1.329496
N10	C18	1.328213
N11	C24	1.370523
N11	H48	1.030702
N12	C25	1.379545
N12	C24	1.373736
N12	H40	1.011593
N13	C26	1.329569
N13	C25	1.322137
N14	C27	1.326142
N14	C25	1.320022
C15	C22	1.381575
C16	C17	1.494671
C16	C20	1.424405
C17	C19	1.531798
C17	H32	1.092543
C17	H31	1.091331
C18	C21	1.403340
C19	C23	1.519686
C19	H33	1.093217
C19	H34	1.091458
C20	C21	1.357926
C20	H35	1.080959
C21	H36	1.080230
C23	H39	1.091325
C23	H37	1.090595
C23	H38	1.090097
C26	C28	1.383465
C27	C28	1.390383
C28	H41	1.079956
C29	H43	1.090892
C29	H44	1.090006
C29	H42	1.086117
C30	H45	1.089424
C30	H47	1.089342
C30	H46	1.086238

Solvation input


CPCM Dielectric	-0.05372291Eh
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	-2238.50090253	Eh
Nuclear Repulsion	3588.37038947	Eh
Electronic Energy	-5826.87129200	Eh
One Electron Energy	-10208.46822210	Eh
Two Electron Energy	4381.59693010	Eh
Potential Energy	-4469.93629346	Eh
Kinetic Energy	2231.43539093	Eh
Virial Ratio	2.00316635
Dispersion correction	-0.030510398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.41438	-37.82007	4.59431
y	17.15881	-13.60139	3.55742
z	-12.19825	10.68452	-1.51373
μ [Debye]			15.26229

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50090253	Eh
Final Single Point Energy	-2238.53141293
CPCM Dielectric	-0.05372291	Eh
Nuclear Repulsion	3588.37038947	Eh
Dispersion correction	-0.030510398	Eh

Report data

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