sulfosulfuron_CONF258_gas

Title:	sulfosulfuron_CONF258_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425784
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_CONF258_gas
S	-0.693709	-2.370909	1.232555
S	-0.932334	-0.437483	-1.853686
O	0.551173	-1.747971	0.803484
O	-0.950881	-2.585186	2.640689
O	-1.598446	0.241655	-2.937993
O	-0.298233	-1.716226	-2.069400
O	-1.099772	2.241069	-0.685122
O	5.142102	3.218793	1.766490
O	4.417657	-0.777399	-0.480347
N	-3.303359	0.040493	-0.479970
N	-3.142876	-1.272680	1.324972
N	0.275540	0.520050	-1.240016
N	1.064907	2.358718	-0.059216
N	3.100656	2.789713	0.845163
N	2.735740	0.758373	-0.300145
C	-2.080185	-0.590806	-0.542282
C	-2.034364	-1.372380	0.599542
C	-3.912973	-0.415724	0.674981
C	-0.895788	-3.933944	0.377641
C	-3.898389	0.971037	-1.285228
C	-5.191539	0.057564	1.017889
C	0.135693	-4.929826	0.882383
C	-5.130526	1.428932	-0.953709
C	-5.794024	0.969774	0.207187
C	-0.002939	1.735056	-0.671270
C	2.358185	1.936257	0.164037
C	4.348227	2.412966	1.083892
C	3.988477	0.390695	-0.048241
C	4.868961	1.199091	0.653577
C	4.613989	4.447851	2.237836
C	3.502201	-1.652912	-1.128786
H	-1.913639	-4.268894	0.582745
H	-0.792286	-3.736480	-0.688352
H	-3.350541	1.302720	-2.148506
H	-5.646937	-0.317010	1.922557
H	0.022104	-5.115728	1.948348
H	1.149802	-4.580740	0.696216
H	0.007560	-5.876105	0.359202
H	-5.592535	2.163992	-1.595545
H	-6.775164	1.352902	0.450053
H	0.839776	3.254254	0.347452
H	5.884548	0.899731	0.861321
H	5.426799	4.928819	2.775403
H	3.772140	4.293982	2.913216
H	4.289916	5.090491	1.418834
H	4.073075	-2.547895	-1.360588
H	3.121170	-1.225279	-2.057389
H	2.664584	-1.912347	-0.482405
H	1.183336	0.086621	-1.030417

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	1.792984
S1	C17	1.787490
S1	O3	1.456669
S1	O4	1.447375
S2	C16	1.749529
S2	N12	1.659042
S2	O6	1.443537
S2	O5	1.442448
O7	C25	1.208008
O8	C30	1.418328
O8	C27	1.321187
O9	C31	1.423045
O9	C28	1.317329
N10	C18	1.383356
N10	C16	1.377888
N10	C20	1.366899
N11	C17	1.328528
N11	C18	1.322842
N12	C25	1.370132
N12	H49	1.027563
N13	C25	1.379804
N13	C26	1.378725
N13	H41	1.008983
N14	C27	1.324901
N14	C26	1.320448
N15	C28	1.329659
N15	C26	1.321145
C16	C17	1.384456
C18	C21	1.405816
C19	C22	1.520032
C19	H32	1.090999
C19	H33	1.089057
C20	C23	1.355631
C20	H34	1.074895
C21	C24	1.361012
C21	H35	1.079869
C22	H38	1.088844
C22	H37	1.088548
C22	H36	1.088000
C23	C24	1.413766
C23	H39	1.079685
C24	H40	1.080929
C27	C29	1.389182
C28	C29	1.386111
C29	H42	1.078977
C30	H45	1.090309
C30	H44	1.090194
C30	H43	1.086724
C31	H47	1.091035
C31	H48	1.089365
C31	H46	1.086565

Total SCF energy

	Value	Units
Total Energy	-2272.18510952	Eh
Nuclear Repulsion	3805.31107411	Eh
Electronic Energy	-6077.49618363	Eh
One Electron Energy	-10688.01165979	Eh
Two Electron Energy	4610.51547616	Eh
Potential Energy	-4536.81938318	Eh
Kinetic Energy	2264.63427366	Eh
Virial Ratio	2.00333424
Dispersion correction	-0.029772787	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.85948	-8.13656	-0.27708
y	-5.38153	6.08850	0.70697
z	4.24544	-4.42989	-0.18445
μ [Debye]			1.98618

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18510952	Eh
Final Single Point Energy	-2272.21488231
Nuclear Repulsion	3805.31107411	Eh
Dispersion correction	-0.029772787	Eh

Report data

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