sulfosulfuron_CONF264_water

Title:	sulfosulfuron_CONF264_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425686
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_CONF264_water
S	-0.879988	1.086922	2.229209
S	-1.174496	-1.764755	-0.020107
O	0.388124	0.552147	1.741575
O	-0.972453	2.519038	2.483866
O	-1.835724	-2.702154	-0.901388
O	-0.780282	-2.203122	1.302333
O	-0.779909	-0.246564	-2.484902
O	4.078745	-1.348075	1.302617
O	5.699814	1.685651	-1.815718
N	-3.326983	-0.100171	-0.618632
N	-3.133236	1.553790	0.875805
N	0.230170	-1.235695	-0.712422
N	1.423919	0.128511	-2.161126
N	2.745486	-0.633392	-0.410527
N	3.558770	0.904668	-2.002654
C	-2.188872	-0.349745	0.122947
C	-2.124255	0.703746	1.017344
C	-3.867127	1.067603	-0.118343
C	-1.399783	0.207404	3.694911
C	-3.896452	-0.748377	-1.680248
C	-5.042013	1.591989	-0.676843
C	-0.356116	0.342793	4.788025
C	-5.030698	-0.243158	-2.224966
C	-5.620620	0.936971	-1.721578
C	0.223739	-0.442598	-1.827391
C	2.628092	0.126762	-1.484050
C	3.913600	-0.603846	0.223448
C	4.719202	0.924330	-1.360471
C	4.967270	0.179505	-0.213336
C	2.994371	-2.158245	1.757517
C	5.486768	2.465531	-2.990028
H	-2.357486	0.641214	3.985211
H	-1.561395	-0.832167	3.412270
H	-3.423340	-1.642652	-2.042455
H	-5.449106	2.503525	-0.263848
H	0.581987	-0.135747	4.514149
H	-0.732306	-0.151690	5.681842
H	-0.162578	1.383093	5.044223
H	-5.473601	-0.765335	-3.059912
H	-6.525314	1.318883	-2.172678
H	1.392734	0.715592	-2.985533
H	5.916652	0.209323	0.300766
H	2.657814	-2.854341	0.989449
H	2.156380	-1.549068	2.094591
H	3.383394	-2.721751	2.600815
H	5.299247	1.837896	-3.860813
H	6.408397	3.020439	-3.142689
H	4.663481	3.168144	-2.865995
H	1.102894	-1.272999	-0.158035

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	1.786623
S1	C17	1.778663
S1	O3	1.460096
S1	O4	1.457517
S2	C16	1.746905
S2	N12	1.652964
S2	O6	1.447901
S2	O5	1.446581
O7	C25	1.215755
O8	C30	1.427997
O8	C27	1.321270
O9	C31	1.425695
O9	C28	1.322293
N10	C16	1.381131
N10	C18	1.380486
N10	C20	1.368026
N11	C18	1.327895
N11	C17	1.326895
N12	C25	1.368284
N12	H49	1.034594
N13	C26	1.381473
N13	C25	1.370393
N13	H41	1.012563
N14	C27	1.329394
N14	C26	1.320631
N15	C28	1.326419
N15	C26	1.319185
C16	C17	1.383461
C18	C21	1.402590
C19	C22	1.517389
C19	H32	1.090715
C19	H33	1.089363
C20	C23	1.355905
C20	H34	1.074596
C21	C24	1.362096
C21	H35	1.080365
C22	H38	1.088723
C22	H37	1.088550
C22	H36	1.088139
C23	C24	1.412130
C23	H39	1.079799
C24	H40	1.080657
C27	C29	1.383705
C28	C29	1.390043
C29	H42	1.080054
C30	H43	1.089839
C30	H44	1.089470
C30	H45	1.086292
C31	H46	1.089659
C31	H48	1.089427
C31	H47	1.086567

Solvation input


CPCM Dielectric	-0.05795215Eh
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	-2272.21771993	Eh
Nuclear Repulsion	3815.56390495	Eh
Electronic Energy	-6087.78162488	Eh
One Electron Energy	-10710.09887662	Eh
Two Electron Energy	4622.31725174	Eh
Potential Energy	-4536.76798865	Eh
Kinetic Energy	2264.55026873	Eh
Virial Ratio	2.00338586
Dispersion correction	-0.029980054	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52048	-8.15625	-0.63577
y	2.33211	-2.69911	-0.36700
z	7.42485	-8.28173	-0.85688
μ [Debye]			2.86801

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21771993	Eh
Final Single Point Energy	-2272.24769998
CPCM Dielectric	-0.05795215	Eh
Nuclear Repulsion	3815.56390495	Eh
Dispersion correction	-0.029980054	Eh

Report data

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