sulfosulfuron_CONF231_gas

Title:	sulfosulfuron_CONF231_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425808
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_CONF231_gas
S	-0.601298	-2.073520	1.651858
S	-1.304508	1.414428	0.885960
O	-0.600899	-3.493660	1.369402
O	0.578654	-1.264997	1.375713
O	-0.878033	1.238476	2.255224
O	-2.118250	2.546316	0.516604
O	-0.907154	1.306377	-2.016201
O	5.728342	0.058172	-2.548038
O	4.126670	0.883710	1.729928
N	-3.237169	-0.053190	-0.474748
N	-2.839613	-2.162896	0.158506
N	0.108030	1.416823	0.013678
N	1.336076	1.079901	-1.931717
N	3.528531	0.577978	-2.241169
N	2.719059	1.000251	-0.064824
C	-2.145618	-0.028582	0.366385
C	-1.941987	-1.354237	0.710855
C	-3.623686	-1.378341	-0.563174
C	-1.093416	-1.831571	3.359606
C	-3.880206	0.928993	-1.174299
C	-4.724062	-1.727910	-1.364667
C	-2.346185	-2.606750	3.717716
C	-4.940638	0.591949	-1.949001
C	-5.377860	-0.748644	-2.047432
C	0.100090	1.276185	-1.349956
C	2.580600	0.879108	-1.372500
C	4.735656	0.371784	-1.734651
C	3.933885	0.784463	0.430248
C	5.014340	0.463845	-0.376529
C	5.451041	-0.087507	-3.931277
C	3.013464	1.162319	2.570559
H	-0.227533	-2.169596	3.935001
H	-1.199303	-0.758548	3.510413
H	-3.503880	1.931528	-1.081299
H	-5.006029	-2.769112	-1.415034
H	-2.581479	-2.443670	4.768708
H	-2.213530	-3.674416	3.559553
H	-3.206119	-2.280276	3.134294
H	-5.440916	1.374468	-2.499579
H	-6.224512	-0.991615	-2.673842
H	1.302901	0.961243	-2.933139
H	6.000361	0.286741	0.024277
H	6.397228	-0.357273	-4.392666
H	5.082653	0.839284	-4.371596
H	4.719903	-0.875040	-4.115763
H	3.413279	1.194998	3.580388
H	2.254320	0.382859	2.505322
H	2.561538	2.127539	2.336965
H	0.984387	1.214676	0.510814

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	1.793634
S1	C17	1.788939
S1	O4	1.456795
S1	O3	1.447957
S2	C16	1.749200
S2	N12	1.660164
S2	O5	1.444896
S2	O6	1.442141
O7	C25	1.208029
O8	C30	1.418262
O8	C27	1.321127
O9	C31	1.422502
O9	C28	1.317643
N10	C18	1.383199
N10	C16	1.378258
N10	C20	1.366584
N11	C17	1.328439
N11	C18	1.323299
N12	C25	1.370890
N12	H49	1.027623
N13	C25	1.380085
N13	C26	1.379087
N13	H41	1.008973
N14	C27	1.325227
N14	C26	1.320545
N15	C28	1.329460
N15	C26	1.320554
C16	C17	1.384733
C18	C21	1.405495
C19	C22	1.516105
C19	H32	1.093203
C19	H33	1.088730
C20	C23	1.355831
C20	H34	1.074871
C21	C24	1.361096
C21	H35	1.079881
C22	H36	1.089285
C22	H38	1.089244
C22	H37	1.087439
C23	C24	1.413521
C23	H39	1.079699
C24	H40	1.080853
C27	C29	1.389473
C28	C29	1.386026
C29	H42	1.079004
C30	H45	1.090324
C30	H44	1.090198
C30	H43	1.086703
C31	H48	1.091079
C31	H47	1.090006
C31	H46	1.086588

Total SCF energy

	Value	Units
Total Energy	-2272.18518933	Eh
Nuclear Repulsion	3817.57398179	Eh
Electronic Energy	-6089.75917112	Eh
One Electron Energy	-10712.54049676	Eh
Two Electron Energy	4622.78132564	Eh
Potential Energy	-4536.81051283	Eh
Kinetic Energy	2264.62532350	Eh
Virial Ratio	2.00333824
Dispersion correction	-0.030216594	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.19773	-3.49195	-0.29423
y	-4.84914	5.22257	0.37343
z	3.74456	-4.41324	-0.66869
μ [Debye]			2.08546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18518933	Eh
Final Single Point Energy	-2272.21540592
Nuclear Repulsion	3817.57398179	Eh
Dispersion correction	-0.030216594	Eh

Report data

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