sulfosulfuron_CONF228_gas

Title:	sulfosulfuron_CONF228_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425811
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_CONF228_gas
S	-0.958659	0.980157	2.507522
S	-1.038624	-1.650340	-0.011577
O	0.336862	0.574834	1.981209
O	-1.176744	2.340580	2.953023
O	-1.628371	-2.527324	-0.993440
O	-0.632440	-2.160436	1.277252
O	-0.698616	0.017392	-2.407484
O	4.274974	-1.095784	1.260869
O	5.922954	1.500204	-2.218555
N	-3.276516	-0.074489	-0.506850
N	-3.245115	1.422385	1.156285
N	0.329476	-0.957257	-0.631196
N	1.514461	0.367803	-2.122531
N	2.882968	-0.384548	-0.401334
N	3.713888	0.935355	-2.171012
C	-2.143043	-0.316388	0.238589
C	-2.172510	0.641776	1.237366
C	-3.916868	0.989781	0.102389
C	-1.422909	-0.140924	3.828512
C	-3.770852	-0.652186	-1.643045
C	-5.130510	1.463401	-0.425000
C	-2.762758	0.206753	4.447834
C	-4.941449	-0.195026	-2.152244
C	-5.640614	0.869555	-1.538157
C	0.301402	-0.185627	-1.761944
C	2.755456	0.294887	-1.527008
C	4.096933	-0.431662	0.137583
C	4.919694	0.878771	-1.624273
C	5.187978	0.192933	-0.445898
C	3.147834	-1.689499	1.895968
C	5.658567	2.227029	-3.407298
H	-1.391589	-1.147382	3.412245
H	-0.607424	-0.052784	4.551383
H	-3.197281	-1.447776	-2.083160
H	-5.614413	2.288982	0.075428
H	-2.759146	1.212035	4.862477
H	-2.979188	-0.493982	5.253373
H	-3.575534	0.141205	3.726082
H	-5.325827	-0.659763	-3.047869
H	-6.573005	1.213767	-1.963094
H	1.479558	0.927108	-2.961370
H	6.173919	0.157323	-0.009132
H	3.535482	-2.156573	2.797163
H	2.686758	-2.455762	1.270682
H	2.396647	-0.947180	2.165478
H	4.934455	3.025111	-3.241036
H	5.287256	1.580919	-4.203186
H	6.610653	2.658093	-3.704751
H	1.179039	-0.943714	-0.053794

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	1.793702
S1	C17	1.789199
S1	O3	1.455908
S1	O4	1.448027
S2	C16	1.749786
S2	N12	1.654083
S2	O6	1.444390
S2	O5	1.442552
O7	C25	1.207466
O8	C30	1.423479
O8	C27	1.317015
O9	C31	1.418198
O9	C28	1.321318
N10	C18	1.383435
N10	C16	1.378026
N10	C20	1.367129
N11	C17	1.329062
N11	C18	1.322534
N12	C25	1.369230
N12	H49	1.027294
N13	C25	1.381239
N13	C26	1.378417
N13	H41	1.008807
N14	C27	1.329046
N14	C26	1.320997
N15	C28	1.325177
N15	C26	1.320429
C16	C17	1.384378
C18	C21	1.405483
C19	C22	1.516455
C19	H33	1.093310
C19	H32	1.089595
C20	C23	1.355941
C20	H34	1.075011
C21	C24	1.360874
C21	H35	1.079895
C22	H37	1.089387
C22	H38	1.088957
C22	H36	1.087444
C23	C24	1.413954
C23	H39	1.079755
C24	H40	1.080928
C27	C29	1.385983
C28	C29	1.389575
C29	H42	1.078940
C30	H44	1.091207
C30	H45	1.089934
C30	H43	1.086546
C31	H46	1.090374
C31	H47	1.090306
C31	H48	1.086629

Total SCF energy

	Value	Units
Total Energy	-2272.18526885	Eh
Nuclear Repulsion	3794.41656690	Eh
Electronic Energy	-6066.60183574	Eh
One Electron Energy	-10666.22061671	Eh
Two Electron Energy	4599.61878097	Eh
Potential Energy	-4536.81973035	Eh
Kinetic Energy	2264.63446150	Eh
Virial Ratio	2.00333423
Dispersion correction	-0.029790351	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.37628	-2.64396	-0.26768
y	1.71524	-1.88114	-0.16590
z	5.65373	-6.45526	-0.80154
μ [Debye]			2.18895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.18526885	Eh
Final Single Point Energy	-2272.2150592
Nuclear Repulsion	3794.4165669	Eh
Dispersion correction	-0.029790351	Eh

Report data

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