sulfosulfuron_CONF261_octanol

Title:	sulfosulfuron_CONF261_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425735
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H18N6O7S2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
sulfosulfuron_CONF261_octanol
S	-0.907705	1.075410	2.268032
S	-1.170273	-1.748282	-0.023871
O	0.370962	0.564643	1.785194
O	-1.033490	2.498617	2.545587
O	-1.790883	-2.668838	-0.949058
O	-0.786210	-2.205588	1.293958
O	-0.767616	-0.208821	-2.474915
O	4.120502	-1.314883	1.299656
O	5.767860	1.565039	-1.946561
N	-3.345269	-0.096892	-0.601025
N	-3.148324	1.549758	0.899393
N	0.227711	-1.156463	-0.673457
N	1.435551	0.169358	-2.141518
N	2.765008	-0.593107	-0.392300
N	3.598966	0.862481	-2.048199
C	-2.215029	-0.357712	0.146585
C	-2.145373	0.693153	1.044082
C	-3.880104	1.073616	-0.098871
C	-1.417515	0.162132	3.717620
C	-3.922134	-0.745685	-1.657788
C	-5.050733	1.607262	-0.660838
C	-0.431612	0.391901	4.849043
C	-5.051585	-0.231608	-2.204839
C	-5.631832	0.955949	-1.706019
C	0.230097	-0.394611	-1.809484
C	2.650865	0.136706	-1.487755
C	3.952162	-0.596894	0.206334
C	4.777032	0.853865	-1.440308
C	5.027511	0.126633	-0.282560
C	3.019563	-2.057655	1.820500
C	5.528366	2.338059	-3.119045
H	-2.419071	0.515019	3.969333
H	-1.478020	-0.888879	3.436333
H	-3.455225	-1.646428	-2.013899
H	-5.450173	2.521971	-0.246248
H	-0.352534	1.445298	5.114571
H	0.560103	0.013380	4.605353
H	-0.784136	-0.144803	5.728861
H	-5.499973	-0.752708	-3.037978
H	-6.532655	1.344728	-2.160075
H	1.416918	0.735865	-2.980504
H	5.991908	0.127232	0.204450
H	2.215942	-1.401032	2.154054
H	3.411492	-2.598580	2.678109
H	2.633489	-2.774987	1.095220
H	5.257099	1.710612	-3.968477
H	6.466539	2.843970	-3.333398
H	4.748648	3.083441	-2.959286
H	1.093981	-1.199556	-0.113933

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C19	1.787537
S1	C17	1.782132
S1	O3	1.459111
S1	O4	1.455464
S2	C16	1.747643
S2	N12	1.651233
S2	O6	1.446826
S2	O5	1.445182
O7	C25	1.213568
O8	C30	1.426554
O8	C27	1.318787
O9	C31	1.424653
O9	C28	1.320530
N10	C18	1.381411
N10	C16	1.379996
N10	C20	1.367645
N11	C17	1.326883
N11	C18	1.326177
N12	C25	1.367838
N12	H49	1.032157
N13	C26	1.380384
N13	C25	1.371651
N13	H41	1.012509
N14	C27	1.329553
N14	C26	1.321241
N15	C28	1.325687
N15	C26	1.318993
C16	C17	1.383716
C18	C21	1.403908
C19	C22	1.518195
C19	H32	1.091331
C19	H33	1.089682
C20	C23	1.356171
C20	H34	1.075247
C21	C24	1.361722
C21	H35	1.080801
C22	H38	1.089222
C22	H36	1.089222
C22	H37	1.089110
C23	C24	1.412728
C23	H39	1.080147
C24	H40	1.081110
C27	C29	1.385238
C28	C29	1.389959
C29	H42	1.080389
C30	H45	1.090711
C30	H43	1.090054
C30	H44	1.087061
C31	H48	1.090448
C31	H46	1.090326
C31	H47	1.087227

Solvation input


CPCM Dielectric	-0.04816164Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21893189	Eh
Nuclear Repulsion	3807.61571813	Eh
Electronic Energy	-6079.83465002	Eh
One Electron Energy	-10693.93418925	Eh
Two Electron Energy	4614.09953922	Eh
Potential Energy	-4536.77647576	Eh
Kinetic Energy	2264.55754387	Eh
Virial Ratio	2.00338317
Dispersion correction	-0.029809620	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.42165	-8.01253	-0.59088
y	2.35841	-2.73191	-0.37349
z	7.47599	-8.28882	-0.81283
μ [Debye]			2.72497

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21893189	Eh
Final Single Point Energy	-2272.24874151
CPCM Dielectric	-0.04816164	Eh
Nuclear Repulsion	3807.61571813	Eh
Dispersion correction	-0.029809620	Eh

Report data

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