sulfosulfuron_CONF268_gas

Title:	sulfosulfuron_CONF268_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425774
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_CONF268_gas
S	-0.561408	-1.251891	-2.070463
S	-1.390769	1.863946	-0.526337
O	-0.859174	-0.889462	-3.439980
O	0.618160	-0.717141	-1.399708
O	-2.227588	2.873973	0.072309
O	-0.911245	1.985842	-1.879887
O	-1.063306	1.011901	2.281896
O	3.940055	1.279792	-1.501116
O	5.378573	-1.009870	2.272572
N	-3.352803	0.071229	0.359009
N	-2.837022	-1.811562	-0.731241
N	-0.008854	1.664458	0.376319
N	1.173671	0.732216	2.142879
N	2.560381	1.061732	0.305766
N	3.276833	-0.125412	2.214873
C	-2.221857	0.328839	-0.384835
C	-1.951731	-0.862648	-1.025718
C	-3.691374	-1.245261	0.108228
C	-0.485863	-3.042960	-1.954324
C	-4.066685	0.843092	1.230052
C	-4.818410	-1.802151	0.734626
C	0.720096	-3.527930	-2.743463
C	-5.153832	0.306210	1.838160
C	-5.544415	-1.028832	1.588647
C	-0.048091	1.138029	1.639113
C	2.389099	0.555718	1.512843
C	3.728529	0.828041	-0.283226
C	4.446620	-0.329460	1.626551
C	4.744490	0.126703	0.349232
C	2.877968	1.933693	-2.189399
C	5.071058	-1.519856	3.559114
H	-0.413178	-3.303337	-0.898809
H	-1.421904	-3.440102	-2.343264
H	-3.721507	1.848444	1.395046
H	-5.069272	-2.829758	0.516761
H	0.644098	-3.257535	-3.795031
H	0.773589	-4.613697	-2.680441
H	1.648611	-3.122592	-2.345703
H	-5.713928	0.922277	2.525346
H	-6.416178	-1.433659	2.083232
H	1.119689	0.326821	3.065083
H	5.695915	-0.060518	-0.123967
H	3.282616	2.199721	-3.161837
H	2.563657	2.842484	-1.674352
H	2.019738	1.275879	-2.323123
H	4.235448	-2.219963	3.527780
H	4.829971	-0.724639	4.265038
H	5.966214	-2.039568	3.890284
H	0.878614	1.584033	-0.138181

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	1.796420
S1	C17	1.782134
S1	O4	1.458510
S1	O3	1.447617
S2	C16	1.751366
S2	N12	1.662610
S2	O5	1.441804
S2	O6	1.441145
O7	C25	1.208197
O8	C30	1.424552
O8	C27	1.316084
O9	C31	1.417689
O9	C28	1.322436
N10	C18	1.382269
N10	C16	1.377935
N10	C20	1.365326
N11	C17	1.330750
N11	C18	1.324886
N12	C25	1.368691
N12	H49	1.028969
N13	C25	1.382450
N13	C26	1.380349
N13	H41	1.008821
N14	C27	1.328944
N14	C26	1.320009
N15	C28	1.325202
N15	C26	1.320930
C16	C17	1.379616
C18	C21	1.404532
C19	C22	1.520616
C19	H32	1.089583
C19	H33	1.088655
C20	C23	1.356439
C20	H34	1.075687
C21	C24	1.361785
C21	H35	1.079988
C22	H37	1.088909
C22	H36	1.088432
C22	H38	1.088417
C23	C24	1.413205
C23	H39	1.079570
C24	H40	1.080958
C27	C29	1.387103
C28	C29	1.388652
C29	H42	1.078971
C30	H44	1.090856
C30	H45	1.089569
C30	H43	1.086346
C31	H46	1.090585
C31	H47	1.090331
C31	H48	1.086774

Total SCF energy

	Value	Units
Total Energy	-2272.18367156	Eh
Nuclear Repulsion	3848.01718227	Eh
Electronic Energy	-6120.20085383	Eh
One Electron Energy	-10773.55822414	Eh
Two Electron Energy	4653.35737031	Eh
Potential Energy	-4536.82354503	Eh
Kinetic Energy	2264.63987347	Eh
Virial Ratio	2.00333112
Dispersion correction	-0.030208807	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.73324	-10.69776	0.03548
y	-15.37954	13.57195	-1.80759
z	1.94655	-0.13379	1.81276
μ [Debye]			6.50757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18367156	Eh
Final Single Point Energy	-2272.21388037
Nuclear Repulsion	3848.01718227	Eh
Dispersion correction	-0.030208807	Eh

Report data

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