sulfosulfuron_CONF239_water

Title:	sulfosulfuron_CONF239_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425709
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_CONF239_water
S	-0.490447	-2.175663	1.308565
S	-1.294534	1.363413	0.992396
O	-0.443549	-3.530355	0.770457
O	0.687738	-1.326196	1.154541
O	-0.848755	1.056832	2.335792
O	-2.113429	2.534102	0.766201
O	-0.932284	1.516162	-1.899103
O	5.690463	0.133054	-2.454265
O	4.083155	0.966327	1.819478
N	-3.271761	0.013267	-0.433963
N	-2.736956	-2.138733	-0.137393
N	0.102497	1.476460	0.116646
N	1.312810	1.269489	-1.852396
N	3.496849	0.710425	-2.162763
N	2.689904	1.133122	0.013368
C	-2.131941	-0.022786	0.345429
C	-1.854154	-1.370920	0.489817
C	-3.602112	-1.300281	-0.696831
C	-0.955396	-2.250641	3.030393
C	-4.007799	1.047145	-0.944794
C	-4.731600	-1.597304	-1.474289
C	-2.219885	-3.047587	3.270929
C	-5.100140	0.764943	-1.697351
C	-5.476414	-0.569016	-1.967872
C	0.092982	1.430855	-1.251167
C	2.553852	1.025589	-1.295815
C	4.695929	0.466835	-1.649852
C	3.895295	0.880968	0.514362
C	4.968325	0.535402	-0.288533
C	5.444470	0.018682	-3.854084
C	2.977202	1.296035	2.660507
H	-0.088744	-2.703034	3.520450
H	-1.042951	-1.223221	3.380045
H	-3.697452	2.051532	-0.721585
H	-4.974469	-2.633507	-1.660296
H	-3.092502	-2.577774	2.820076
H	-2.393721	-3.093850	4.344882
H	-2.137153	-4.068501	2.903843
H	-5.677364	1.588961	-2.089589
H	-6.351968	-0.768123	-2.569209
H	1.272774	1.204872	-2.861957
H	5.948684	0.329399	0.115509
H	6.392490	-0.278953	-4.293375
H	5.131301	0.967884	-4.287545
H	4.695963	-0.742894	-4.070174
H	3.379107	1.338864	3.669029
H	2.203062	0.530111	2.619361
H	2.549092	2.265494	2.406180
H	1.003774	1.324414	0.598115

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	1.785074
S1	C17	1.782598
S1	O4	1.460629
S1	O3	1.458407
S2	C16	1.743951
S2	N12	1.652699
S2	O5	1.448248
S2	O6	1.446467
O7	C25	1.215841
O8	C30	1.425864
O8	C27	1.321964
O9	C31	1.427995
O9	C28	1.321327
N10	C16	1.381282
N10	C18	1.379725
N10	C20	1.368066
N11	C18	1.328333
N11	C17	1.327505
N12	C25	1.368606
N12	H49	1.033069
N13	C26	1.381830
N13	C25	1.369487
N13	H41	1.012419
N14	C27	1.326728
N14	C26	1.319155
N15	C28	1.329490
N15	C26	1.320619
C16	C17	1.384008
C18	C21	1.402999
C19	C22	1.513907
C19	H32	1.093573
C19	H33	1.088813
C20	C23	1.356167
C20	H34	1.074677
C21	C24	1.362259
C21	H35	1.080417
C22	H37	1.088914
C22	H36	1.088785
C22	H38	1.088054
C23	C24	1.412165
C23	H39	1.079835
C24	H40	1.080669
C27	C29	1.389997
C28	C29	1.383998
C29	H42	1.080181
C30	H45	1.089475
C30	H44	1.089471
C30	H43	1.086418
C31	H48	1.089867
C31	H47	1.089782
C31	H46	1.086498

Solvation input


CPCM Dielectric	-0.05801329Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2272.21752914	Eh
Nuclear Repulsion	3823.99294053	Eh
Electronic Energy	-6096.21046966	Eh
One Electron Energy	-10726.93764507	Eh
Two Electron Energy	4630.72717541	Eh
Potential Energy	-4536.75684518	Eh
Kinetic Energy	2264.53931604	Eh
Virial Ratio	2.00339063
Dispersion correction	-0.030354542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.05183	-3.95915	-0.90733
y	-5.71265	6.34103	0.62838
z	3.62953	-4.16268	-0.53315
μ [Debye]			3.11550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21752914	Eh
Final Single Point Energy	-2272.24788368
CPCM Dielectric	-0.05801329	Eh
Nuclear Repulsion	3823.99294053	Eh
Dispersion correction	-0.030354542	Eh

Report data

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