propyrisulfuron_CONF187_water

Title:	propyrisulfuron_CONF187_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/427860
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_CONF187_water
Cl	-4.755493	-1.293482	-1.171024
S	-1.918515	-1.003464	0.995001
O	-2.734067	-2.194487	0.985235
O	-1.629858	-0.336150	2.247350
O	-1.200492	-2.220669	-1.579550
O	3.360595	-0.195694	2.213811
O	5.587628	-2.343100	-1.249553
N	-2.103601	1.353992	-0.358565
N	-1.025787	1.867721	0.219406
N	-3.871801	1.134986	-1.687698
N	-0.424037	-1.316020	0.352485
N	1.034272	-2.099949	-1.276432
N	2.183047	-1.136037	0.497088
N	3.305089	-2.225399	-1.268913
C	-2.623477	0.106369	-0.124346
C	-0.704126	3.074300	-0.155534
C	0.481535	3.701609	0.500543
C	-2.888747	1.942951	-1.306843
C	0.072533	4.803347	1.480293
C	-1.450214	3.801051	-1.125957
C	-2.542281	3.242159	-1.708681
C	-3.706800	0.022905	-0.978400
C	1.279770	5.454031	2.134320
C	-0.264545	-1.899945	-0.877933
C	2.222478	-1.803725	-0.642715
C	3.349439	-0.864860	1.073358
C	4.460706	-1.948549	-0.681226
C	4.555811	-1.255929	0.520320
C	2.119573	0.210443	2.786153
C	5.529544	-3.062110	-2.479152
H	1.052270	2.933080	1.024175
H	1.134577	4.119948	-0.269612
H	-0.581873	4.378524	2.245167
H	-0.514179	5.562999	0.957387
H	-1.130159	4.797074	-1.397573
H	-3.131776	3.751956	-2.456537
H	1.871268	4.725601	2.691305
H	1.933996	5.913531	1.391744
H	0.974617	6.233470	2.832676
H	1.127518	-2.567839	-2.168325
H	5.504114	-1.038624	0.989113
H	1.500872	-0.645825	3.055687
H	1.564343	0.872034	2.120312
H	2.376073	0.756177	3.689346
H	4.987374	-4.001003	-2.372262
H	6.561802	-3.274832	-2.742344
H	5.073207	-2.470327	-3.271854
H	0.419578	-0.999924	0.851163

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	1.694029
S2	C15	1.726742
S2	N11	1.656497
S2	O4	1.448105
S2	O3	1.443522
O5	C24	1.212900
O6	C29	1.425713
O6	C26	1.322324
O7	C30	1.425575
O7	C27	1.322354
N8	C15	1.371748
N8	C18	1.364756
N8	N9	1.326518
N9	C16	1.303794
N10	C22	1.329306
N10	C18	1.328252
N11	C24	1.371253
N11	H48	1.029700
N12	C25	1.378833
N12	C24	1.373218
N12	H40	1.011479
N13	C26	1.328945
N13	C25	1.321557
N14	C27	1.325697
N14	C25	1.319841
C15	C22	1.382014
C16	C17	1.493233
C16	C20	1.423564
C17	C19	1.530039
C17	H32	1.092982
C17	H31	1.091130
C18	C21	1.403372
C19	C23	1.519395
C19	H34	1.093038
C19	H33	1.092591
C20	C21	1.358138
C20	H35	1.080866
C21	H36	1.080132
C23	H37	1.091198
C23	H38	1.091133
C23	H39	1.090112
C26	C28	1.383517
C27	C28	1.390137
C28	H41	1.079938
C29	H43	1.090563
C29	H42	1.090245
C29	H44	1.085991
C30	H45	1.089447
C30	H47	1.089416
C30	H46	1.086314

Solvation input


CPCM Dielectric	-0.05408197Eh
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	-2238.50014111	Eh
Nuclear Repulsion	3486.75189773	Eh
Electronic Energy	-5725.25203885	Eh
One Electron Energy	-10005.42772368	Eh
Two Electron Energy	4280.17568483	Eh
Potential Energy	-4469.93981815	Eh
Kinetic Energy	2231.43967703	Eh
Virial Ratio	2.00316408
Dispersion correction	-0.026246340	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	36.63917	-32.36605	4.27312
y	29.33424	-25.72371	3.61052
z	9.27948	-10.26420	-0.98472
μ [Debye]			14.43801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2238.50014111	Eh
Final Single Point Energy	-2238.52638745
CPCM Dielectric	-0.05408197	Eh
Nuclear Repulsion	3486.75189773	Eh
Dispersion correction	-0.026246340	Eh

Report data

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