propyrisulfuron_CONF53_water

Title:	propyrisulfuron_CONF53_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427836
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_CONF53_water
Cl	-4.619368	-1.037751	-1.755928
S	-1.898508	-1.148840	0.561336
O	-2.523773	-2.351811	0.064737
O	-1.800525	-0.924400	1.987962
O	-0.813933	-1.148985	-2.178882
O	3.145105	-1.241639	2.696019
O	5.881049	-1.403969	-1.047922
N	-2.322298	1.485692	-0.008715
N	-1.319039	1.901272	0.748760
N	-4.029367	1.510043	-1.432231
N	-0.329108	-1.042495	0.035450
N	1.357114	-1.159086	-1.555015
N	2.226913	-1.209311	0.601531
N	3.613322	-1.269741	-1.307593
C	-2.690207	0.180737	-0.207599
C	-1.119447	3.188482	0.774166
C	-0.005744	3.702275	1.634181
C	-3.155879	2.257052	-0.765853
C	1.103385	2.705117	1.940226
C	-1.932993	4.101825	0.045188
C	-2.954314	3.645087	-0.725340
C	-3.741216	0.254830	-1.102499
C	1.918163	2.310533	0.717549
C	0.009967	-1.125905	-1.288435
C	2.441032	-1.212232	-0.703335
C	3.301582	-1.254843	1.383008
C	4.674110	-1.330007	-0.514394
C	4.585882	-1.319830	0.872667
C	1.829489	-1.153141	3.236541
C	6.013199	-1.435362	-2.467492
H	0.414857	4.590009	1.155272
H	-0.454558	4.058552	2.567046
H	0.681977	1.817439	2.415654
H	1.761959	3.162599	2.680709
H	-1.721254	5.159522	0.111425
H	-3.592542	4.300457	-1.299883
H	2.760987	1.677963	0.997161
H	1.323026	1.762877	-0.013523
H	2.325608	3.191576	0.218437
H	1.584534	-1.182230	-2.540385
H	5.458483	-1.362862	1.507462
H	1.344266	-0.216532	2.959242
H	1.952271	-1.174440	4.315446
H	1.208419	-1.996659	2.935146
H	5.630386	-0.525616	-2.928364
H	5.510128	-2.299428	-2.900086
H	7.079735	-1.510980	-2.659428
H	0.432120	-1.029369	0.729000

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	1.693779
S2	C15	1.727954
S2	N11	1.658578
S2	O4	1.447493
S2	O3	1.443851
O5	C24	1.213359
O6	C29	1.425076
O6	C26	1.322368
O7	C30	1.426053
O7	C27	1.321675
N8	C15	1.370336
N8	C18	1.364958
N8	N9	1.324010
N9	C16	1.302840
N10	C22	1.329404
N10	C18	1.328557
N11	C24	1.369161
N11	H48	1.029880
N12	C25	1.379515
N12	C24	1.373671
N12	H40	1.011538
N13	C26	1.329546
N13	C25	1.322320
N14	C27	1.325922
N14	C25	1.320113
C15	C22	1.382373
C16	C17	1.497980
C16	C20	1.423890
C17	C19	1.522549
C17	H32	1.094808
C17	H31	1.092854
C18	C21	1.403179
C19	C23	1.521348
C19	H33	1.091599
C19	H34	1.091478
C20	C21	1.358462
C20	H35	1.080714
C21	H36	1.080252
C23	H39	1.091495
C23	H37	1.090266
C23	H38	1.090221
C26	C28	1.383509
C27	C28	1.389901
C28	H41	1.079930
C29	H42	1.090675
C29	H44	1.089995
C29	H43	1.086078
C30	H46	1.089416
C30	H45	1.089306
C30	H47	1.086304

Solvation input


CPCM Dielectric	-0.05268380Eh
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	-2238.49808132	Eh
Nuclear Repulsion	3560.23220851	Eh
Electronic Energy	-5798.73028983	Eh
One Electron Energy	-10152.67547118	Eh
Two Electron Energy	4353.94518135	Eh
Potential Energy	-4469.93952672	Eh
Kinetic Energy	2231.44144540	Eh
Virial Ratio	2.00316237
Dispersion correction	-0.029963058	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.48277	-34.53962	3.94316
y	18.70347	-14.93229	3.77118
z	12.52829	-11.84677	0.68152
μ [Debye]			13.97637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.49808132	Eh
Final Single Point Energy	-2238.52804438
CPCM Dielectric	-0.0526838	Eh
Nuclear Repulsion	3560.23220851	Eh
Dispersion correction	-0.029963058	Eh

Report data

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