propyrisulfuron_CONF16_water

Title:	propyrisulfuron_CONF16_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427867
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_CONF16_water
Cl	-5.216030	-0.302032	0.827798
S	-2.080004	-1.597698	-0.270919
O	-1.791389	-1.833524	-1.670815
O	-3.012716	-2.447560	0.427644
O	-1.281947	-0.952611	2.500263
O	3.045388	-1.747794	-1.968389
O	5.355867	0.141017	1.584222
N	-1.839569	1.131890	-0.284151
N	-0.568460	1.113390	-0.656611
N	-3.818570	1.891079	0.387438
N	-0.586787	-1.641445	0.449102
N	0.924766	-0.852179	2.026879
N	1.973597	-1.328916	0.007260
N	3.135602	-0.356044	1.815538
C	-2.620583	0.033334	-0.035229
C	0.006921	2.278145	-0.781814
C	1.442495	2.273383	-1.201841
C	-2.598238	2.234926	-0.009195
C	1.608397	2.042615	-2.704373
C	-0.683794	3.499459	-0.555137
C	-1.987098	3.486881	-0.166981
C	-3.827995	0.561938	0.379745
C	3.071874	1.981599	-3.108596
C	-0.379728	-1.139685	1.711361
C	2.056759	-0.849106	1.236428
C	3.081901	-1.296027	-0.726883
C	4.235827	-0.339850	1.074945
C	4.277487	-0.803719	-0.235427
C	1.801946	-2.198685	-2.503326
C	5.356461	0.643293	2.919468
H	1.899365	3.224234	-0.923637
H	1.974562	1.495084	-0.650980
H	1.104818	2.844049	-3.250583
H	1.106454	1.113433	-2.985648
H	-0.155044	4.432840	-0.684270
H	-2.546385	4.389647	0.030730
H	3.176223	1.844040	-4.184817
H	3.598730	2.898332	-2.839296
H	3.585167	1.151171	-2.619904
H	1.055098	-0.489888	2.962525
H	5.179593	-0.778646	-0.828635
H	1.067172	-1.393803	-2.540788
H	1.401810	-3.042305	-1.941351
H	2.018429	-2.521959	-3.517276
H	5.083835	-0.126131	3.640499
H	4.687005	1.495802	3.027941
H	6.376768	0.964472	3.108784
H	0.235602	-1.642923	-0.176094

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	1.695239
S2	C15	1.734370
S2	N11	1.658325
S2	O3	1.448662
S2	O4	1.442292
O5	C24	1.212997
O6	C29	1.426747
O6	C26	1.321652
O7	C30	1.426592
O7	C27	1.321017
N8	C15	1.370682
N8	C18	1.366700
N8	N9	1.324684
N9	C16	1.305141
N10	C22	1.329197
N10	C18	1.328442
N11	C24	1.374021
N11	H48	1.033052
N12	C25	1.380663
N12	C24	1.372558
N12	H40	1.011768
N13	C26	1.329807
N13	C25	1.322115
N14	C27	1.326362
N14	C25	1.319993
C15	C22	1.381835
C16	C17	1.495767
C16	C20	1.421294
C17	C19	1.529176
C17	H32	1.091921
C17	H31	1.090984
C18	C21	1.402063
C19	C23	1.519501
C19	H34	1.092905
C19	H33	1.092810
C20	C21	1.359936
C20	H35	1.080487
C21	H36	1.080221
C23	H39	1.091742
C23	H38	1.091100
C23	H37	1.089983
C26	C28	1.383229
C27	C28	1.390678
C28	H41	1.079963
C29	H42	1.090473
C29	H43	1.089780
C29	H44	1.086032
C30	H46	1.089362
C30	H45	1.089139
C30	H47	1.086289

Solvation input


CPCM Dielectric	-0.05351048Eh
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	-2238.49878561	Eh
Nuclear Repulsion	3611.20947231	Eh
Electronic Energy	-5849.70825792	Eh
One Electron Energy	-10253.69008698	Eh
Two Electron Energy	4403.98182907	Eh
Potential Energy	-4469.93345472	Eh
Kinetic Energy	2231.43466911	Eh
Virial Ratio	2.00316573
Dispersion correction	-0.031216488	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	45.62179	-40.57178	5.05001
y	15.46523	-11.87234	3.59289
z	-15.10480	14.38337	-0.72143
μ [Debye]			15.85967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49878561	Eh
Final Single Point Energy	-2238.53000209
CPCM Dielectric	-0.05351048	Eh
Nuclear Repulsion	3611.20947231	Eh
Dispersion correction	-0.031216488	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License