sulfosulfuron_CONF270_gas

Title:	sulfosulfuron_CONF270_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425772
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_CONF270_gas
S	-1.135029	-0.333227	2.623204
S	-1.198307	1.747510	-0.267235
O	0.209230	-0.238773	2.066968
O	-1.614838	0.634160	3.588620
O	-0.826201	2.375450	0.974061
O	-1.816037	2.484188	-1.342235
O	-0.733567	-0.098404	-2.524174
O	5.902895	-1.413045	-2.056366
O	4.108991	1.347055	1.218339
N	-3.295457	-0.055313	-0.650536
N	-3.246718	-1.281124	1.219494
N	0.212113	1.052091	-0.807822
N	1.481081	-0.339765	-2.168033
N	3.687805	-0.872065	-2.115937
N	2.781221	0.535136	-0.451762
C	-2.240040	0.399241	0.108603
C	-2.261000	-0.387378	1.240936
C	-3.880068	-1.077865	0.072826
C	-1.317313	-1.975235	3.327494
C	-3.762910	0.320231	-1.876995
C	-5.001804	-1.739941	-0.452681
C	-0.400762	-2.088524	4.535665
C	-4.846571	-0.317561	-2.384869
C	-5.480680	-1.357903	-1.669314
C	0.241104	0.195083	-1.872907
C	2.700971	-0.208631	-1.540272
C	4.872030	-0.775398	-1.529045
C	3.974157	0.620181	0.129926
C	5.089541	-0.031180	-0.376560
C	5.696889	-2.176290	-3.233597
C	2.966341	2.009143	1.755298
H	-2.365183	-2.109101	3.590494
H	-1.060713	-2.695814	2.551346
H	-3.239626	1.110516	-2.385206
H	-5.448874	-2.530746	0.131005
H	0.642008	-1.933672	4.263927
H	-0.490761	-3.087142	4.960088
H	-0.669387	-1.370544	5.308120
H	-5.212751	-0.014289	-3.354186
H	-6.345001	-1.849305	-2.093213
H	1.484632	-0.949872	-2.971397
H	6.058836	0.036808	0.092828
H	5.349832	-1.557905	-4.062105
H	4.977292	-2.980338	-3.075040
H	6.666209	-2.601580	-3.480555
H	3.326930	2.545915	2.628177
H	2.192164	1.304404	2.056914
H	2.545732	2.724999	1.047660
H	1.043576	1.114204	-0.208762

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	1.795952
S1	C17	1.783650
S1	O3	1.457859
S1	O4	1.448476
S2	C16	1.744790
S2	N12	1.662867
S2	O6	1.442189
S2	O5	1.439996
O7	C25	1.208415
O8	C30	1.418046
O8	C27	1.321871
O9	C31	1.425600
O9	C28	1.315739
N10	C18	1.382257
N10	C16	1.377250
N10	C20	1.365191
N11	C17	1.330745
N11	C18	1.325630
N12	C25	1.367373
N12	H49	1.026675
N13	C25	1.382282
N13	C26	1.378191
N13	H41	1.008780
N14	C27	1.325208
N14	C26	1.321127
N15	C28	1.329921
N15	C26	1.320789
C16	C17	1.378908
C18	C21	1.404562
C19	C22	1.520716
C19	H33	1.089717
C19	H32	1.088632
C20	C23	1.356111
C20	H34	1.075479
C21	C24	1.362157
C21	H35	1.079784
C22	H37	1.088794
C22	H36	1.088664
C22	H38	1.088275
C23	C24	1.412949
C23	H39	1.079647
C24	H40	1.080841
C27	C29	1.389026
C28	C29	1.387401
C29	H42	1.079111
C30	H44	1.090621
C30	H43	1.090538
C30	H45	1.086941
C31	H48	1.090923
C31	H47	1.089486
C31	H46	1.086309

Total SCF energy

	Value	Units
Total Energy	-2272.18502946	Eh
Nuclear Repulsion	3786.77826510	Eh
Electronic Energy	-6058.96329456	Eh
One Electron Energy	-10651.09356354	Eh
Two Electron Energy	4592.13026898	Eh
Potential Energy	-4536.81811061	Eh
Kinetic Energy	2264.63308115	Eh
Virial Ratio	2.00333473
Dispersion correction	-0.028759436	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.12313	-8.94255	0.18058
y	-13.72236	11.47159	-2.25077
z	4.75123	-5.93679	-1.18556
μ [Debye]			6.48239

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18502946	Eh
Final Single Point Energy	-2272.21378889
Nuclear Repulsion	3786.7782651	Eh
Dispersion correction	-0.028759436	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License