sulfosulfuron_CONF267_gas

Title:	sulfosulfuron_CONF267_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425775
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_CONF267_gas
S	-0.903170	-1.123856	2.306196
S	-1.374878	1.807484	0.326786
O	0.375735	-0.673955	1.768452
O	-1.387287	-0.630817	3.578860
O	-1.007488	2.042364	1.699352
O	-2.115287	2.779146	-0.438904
O	-0.872193	0.780629	-2.380365
O	3.975350	1.223983	1.603300
O	5.690212	-0.856672	-2.173941
N	-3.317413	0.015584	-0.580566
N	-3.030434	-1.752026	0.759641
N	0.068609	1.475231	-0.432781
N	1.353838	0.525752	-2.122527
N	2.652570	0.911807	-0.232929
N	3.520332	-0.152290	-2.153402
C	-2.258647	0.302355	0.252945
C	-2.128184	-0.816764	1.047445
C	-3.755551	-1.246866	-0.228013
C	-0.868555	-2.918917	2.363064
C	-3.891901	0.718796	-1.600546
C	-4.840995	-1.817510	-0.912897
C	0.166843	-3.354564	3.387673
C	-4.938062	0.167702	-2.264688
C	-5.426793	-1.112790	-1.920487
C	0.105803	0.926857	-1.685728
C	2.559493	0.432276	-1.459920
C	3.827257	0.775508	0.375251
C	4.687964	-0.273500	-1.538774
C	4.914352	0.177747	-0.245201
C	2.858180	1.805565	2.269436
C	5.469357	-1.336855	-3.489881
H	-1.870477	-3.260599	2.616992
H	-0.626678	-3.274358	1.361650
H	-3.476595	1.683883	-1.830062
H	-5.173507	-2.801089	-0.616078
H	-0.079404	-2.989746	4.382990
H	1.163248	-3.003767	3.125292
H	0.193487	-4.442363	3.426666
H	-5.386860	0.729379	-3.070087
H	-6.263477	-1.530043	-2.462913
H	1.353640	0.126140	-3.048818
H	5.868609	0.068106	0.246377
H	2.500581	2.696227	1.750866
H	3.223617	2.090814	3.251865
H	2.038372	1.096715	2.379995
H	5.202039	-0.532368	-4.175730
H	4.684099	-2.092800	-3.519353
H	6.411084	-1.780601	-3.801787
H	0.912484	1.405249	0.148553

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	1.796295
S1	C17	1.783093
S1	O3	1.458485
S1	O4	1.448147
S2	C16	1.746973
S2	N12	1.664629
S2	O6	1.441740
S2	O5	1.440167
O7	C25	1.208462
O8	C30	1.424796
O8	C27	1.315738
O9	C31	1.418115
O9	C28	1.322130
N10	C18	1.382041
N10	C16	1.377666
N10	C20	1.365614
N11	C17	1.331015
N11	C18	1.325308
N12	C25	1.368201
N12	H49	1.027118
N13	C25	1.381763
N13	C26	1.378909
N13	H41	1.008814
N14	C27	1.329793
N14	C26	1.320651
N15	C28	1.325075
N15	C26	1.321305
C16	C17	1.378651
C18	C21	1.404596
C19	C22	1.520415
C19	H33	1.089804
C19	H32	1.088611
C20	C23	1.356187
C20	H34	1.075430
C21	C24	1.361994
C21	H35	1.079858
C22	H38	1.088824
C22	H37	1.088451
C22	H36	1.088295
C23	C24	1.413150
C23	H39	1.079615
C24	H40	1.080910
C27	C29	1.387103
C28	C29	1.388599
C29	H42	1.079016
C30	H43	1.090904
C30	H45	1.089393
C30	H44	1.086314
C31	H46	1.090434
C31	H47	1.090391
C31	H48	1.086759

Total SCF energy

	Value	Units
Total Energy	-2272.18472253	Eh
Nuclear Repulsion	3813.59614672	Eh
Electronic Energy	-6085.78086925	Eh
One Electron Energy	-10704.69722697	Eh
Two Electron Energy	4618.91635772	Eh
Potential Energy	-4536.81990946	Eh
Kinetic Energy	2264.63518693	Eh
Virial Ratio	2.00333367
Dispersion correction	-0.029292604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.60801	-10.33797	0.27004
y	-14.92380	13.05566	-1.86814
z	-0.19913	-1.61106	-1.81019
μ [Debye]			6.64749

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18472253	Eh
Final Single Point Energy	-2272.21401513
Nuclear Repulsion	3813.59614672	Eh
Dispersion correction	-0.029292604	Eh

Report data

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