sulfosulfuron_CONF265_gas

Title:	sulfosulfuron_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425777
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_CONF265_gas
S	-0.646682	-0.555972	-2.445991
S	-1.378361	1.915230	0.027598
O	-1.037107	0.196829	-3.618779
O	0.569311	-0.224642	-1.712080
O	-2.203421	2.699001	0.913381
O	-0.934388	2.429327	-1.243113
O	-0.964316	0.306871	2.477352
O	3.909998	1.686865	-1.221933
O	5.542550	-1.427388	1.810405
N	-3.294649	-0.082801	0.426416
N	-2.849607	-1.535570	-1.213743
N	0.029251	1.469443	0.793807
N	1.267430	0.098466	2.199512
N	2.590365	0.944897	0.487164
N	3.404648	-0.656215	2.016893
C	-2.203505	0.400366	-0.262142
C	-1.972767	-0.533853	-1.250327
C	-3.653201	-1.263552	-0.195639
C	-0.570565	-2.294434	-2.889802
C	-3.954946	0.379196	1.528715
C	-4.743840	-2.000518	0.294786
C	-0.038255	-3.182634	-1.784335
C	-5.007225	-0.331895	2.004938
C	-5.414684	-1.534765	1.384739
C	0.029543	0.615088	1.863013
C	2.472279	0.141770	1.527842
C	3.750211	0.924102	-0.162100
C	4.564558	-0.650826	1.375108
C	4.807840	0.126825	0.250180
C	2.813536	2.474388	-1.680541
C	5.307858	-2.236620	2.950512
H	-1.567369	-2.585023	-3.218627
H	0.085688	-2.293466	-3.763714
H	-3.597253	1.291256	1.972635
H	-5.009928	-2.917813	-0.209177
H	0.039320	-4.205711	-2.150737
H	-0.702705	-3.191840	-0.922708
H	0.950741	-2.866463	-1.460277
H	-5.523559	0.038211	2.877891
H	-6.255678	-2.084684	1.783143
H	1.247707	-0.535590	2.983951
H	5.753210	0.109633	-0.269656
H	2.488992	3.190981	-0.924752
H	1.970030	1.854226	-1.980599
H	3.187865	3.016243	-2.544438
H	5.073909	-1.638730	3.831782
H	6.233219	-2.781397	3.118381
H	4.494992	-2.944424	2.785342
H	0.900992	1.539556	0.250295

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	1.795832
S1	C17	1.785666
S1	O4	1.458439
S1	O3	1.447264
S2	C16	1.749178
S2	N12	1.663482
S2	O5	1.442093
S2	O6	1.440873
O7	C25	1.208373
O8	C30	1.425743
O8	C27	1.315517
O9	C31	1.417667
O9	C28	1.322498
N10	C18	1.381913
N10	C16	1.377736
N10	C20	1.365466
N11	C17	1.331775
N11	C18	1.325252
N12	C25	1.368621
N12	H49	1.029686
N13	C25	1.382930
N13	C26	1.380100
N13	H41	1.008841
N14	C27	1.329368
N14	C26	1.319836
N15	C28	1.325635
N15	C26	1.321084
C16	C17	1.379317
C18	C21	1.404681
C19	C22	1.514698
C19	H33	1.092882
C19	H32	1.089122
C20	C23	1.356366
C20	H34	1.075576
C21	C24	1.361967
C21	H35	1.079913
C22	H36	1.089475
C22	H37	1.088108
C22	H38	1.087700
C23	C24	1.413353
C23	H39	1.079642
C24	H40	1.080929
C27	C29	1.387157
C28	C29	1.389025
C29	H42	1.079004
C30	H43	1.090895
C30	H44	1.089100
C30	H45	1.086300
C31	H48	1.090421
C31	H46	1.090340
C31	H47	1.086856

Total SCF energy

	Value	Units
Total Energy	-2272.18419308	Eh
Nuclear Repulsion	3858.92865965	Eh
Electronic Energy	-6131.11285273	Eh
One Electron Energy	-10795.28308954	Eh
Two Electron Energy	4664.17023681	Eh
Potential Energy	-4536.81629805	Eh
Kinetic Energy	2264.63210497	Eh
Virial Ratio	2.00333480
Dispersion correction	-0.030732802	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54437	-9.40456	0.13981
y	-16.36703	14.08974	-2.27730
z	1.77214	-0.37112	1.40102
μ [Debye]			6.80542

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18419308	Eh
Final Single Point Energy	-2272.21492588
Nuclear Repulsion	3858.92865965	Eh
Dispersion correction	-0.030732802	Eh

Report data

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