sulfosulfuron_CONF234_octanol

Title:	sulfosulfuron_CONF234_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425761
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_CONF234_octanol
S	-0.599105	-2.298167	1.303580
S	-0.923041	-0.438673	-1.817125
O	0.638599	-1.680334	0.840590
O	-0.835862	-2.425328	2.734247
O	-1.598588	0.231250	-2.906027
O	-0.296788	-1.722602	-2.044136
O	-1.053926	2.230960	-0.652204
O	5.250973	3.100310	1.704109
O	4.474808	-0.756679	-0.755763
N	-3.287178	0.024120	-0.417621
N	-3.043676	-1.218492	1.425841
N	0.300720	0.512543	-1.237406
N	1.123268	2.334826	-0.060493
N	3.183281	2.718114	0.816616
N	2.789477	0.752441	-0.425294
C	-2.051926	-0.585768	-0.493762
C	-1.958438	-1.330114	0.669311
C	-3.853741	-0.398164	0.769372
C	-0.780295	-3.903548	0.539925
C	-3.933956	0.903156	-1.241932
C	-5.130004	0.057803	1.137366
C	-2.018518	-4.639281	1.005667
C	-5.165181	1.348054	-0.888043
C	-5.779691	0.924061	0.311219
C	0.049791	1.725885	-0.657526
C	2.423160	1.903438	0.110284
C	4.439060	2.334818	0.998400
C	4.052839	0.380849	-0.238970
C	4.951548	1.151256	0.480801
C	4.741140	4.298374	2.281258
C	3.557177	-1.582857	-1.469657
H	-0.766070	-3.743816	-0.538024
H	0.135736	-4.436097	0.811907
H	-3.439129	1.208288	-2.146338
H	-5.553544	-0.291567	2.068243
H	-2.004376	-4.814981	2.079513
H	-2.051316	-5.609158	0.510722
H	-2.935379	-4.110010	0.748576
H	-5.668285	2.040290	-1.547330
H	-6.762642	1.293290	0.568838
H	0.914625	3.229087	0.365913
H	5.977085	0.848100	0.635108
H	5.578042	4.747621	2.809945
H	3.938234	4.094108	2.990130
H	4.382609	4.993858	1.522146
H	3.124338	-1.064904	-2.326063
H	2.762105	-1.950291	-0.821095
H	4.141698	-2.427249	-1.826206
H	1.241050	0.103053	-1.130129

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	1.786966
S1	C17	1.785276
S1	O3	1.458763
S1	O4	1.455689
S2	C16	1.745654
S2	N12	1.654834
S2	O6	1.446444
S2	O5	1.445983
O7	C25	1.213804
O8	C30	1.424215
O8	C27	1.320305
O9	C31	1.426275
O9	C28	1.318750
N10	C18	1.381401
N10	C16	1.379713
N10	C20	1.367668
N11	C17	1.327606
N11	C18	1.326686
N12	C25	1.368000
N12	H49	1.031218
N13	C26	1.380210
N13	C25	1.370989
N13	H41	1.012451
N14	C27	1.325497
N14	C26	1.319237
N15	C28	1.329993
N15	C26	1.321297
C16	C17	1.384027
C18	C21	1.404341
C19	C22	1.513742
C19	H33	1.093936
C19	H32	1.089812
C20	C23	1.356129
C20	H34	1.075132
C21	C24	1.361989
C21	H35	1.080730
C22	H38	1.089430
C22	H37	1.089361
C22	H36	1.088217
C23	C24	1.412665
C23	H39	1.080261
C24	H40	1.081152
C27	C29	1.389738
C28	C29	1.385379
C29	H42	1.080482
C30	H44	1.090359
C30	H45	1.090180
C30	H43	1.087078
C31	H46	1.090439
C31	H47	1.089853
C31	H48	1.087102

Solvation input


CPCM Dielectric	-0.04775322Eh
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	-2272.21889808	Eh
Nuclear Repulsion	3805.92111653	Eh
Electronic Energy	-6078.14001461	Eh
One Electron Energy	-10690.53258006	Eh
Two Electron Energy	4612.39256545	Eh
Potential Energy	-4536.76600702	Eh
Kinetic Energy	2264.54710894	Eh
Virial Ratio	2.00338778
Dispersion correction	-0.029915979	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.08835	-3.85310	-0.76475
y	-5.17466	5.92026	0.74560
z	4.03620	-4.52588	-0.48968
μ [Debye]			2.98654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21889808	Eh
Final Single Point Energy	-2272.24881406
CPCM Dielectric	-0.04775322	Eh
Nuclear Repulsion	3805.92111653	Eh
Dispersion correction	-0.029915979	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License