sulfosulfuron_CONF265_water

Title:	sulfosulfuron_CONF265_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425685
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_CONF265_water
S	-0.570259	-0.830124	-2.267876
S	-1.421545	1.857879	-0.019733
O	-1.044322	-0.438084	-3.590554
O	0.567226	-0.117106	-1.691537
O	-2.243975	2.675601	0.845689
O	-1.029558	2.370594	-1.315982
O	-0.963071	0.257432	2.379201
O	3.929335	2.048097	-1.122708
O	5.459783	-1.608280	1.289489
N	-3.402280	-0.071284	0.356128
N	-2.857363	-1.642766	-1.138952
N	0.004841	1.487916	0.739335
N	1.250887	-0.002457	2.018559
N	2.587191	1.063687	0.446297
N	3.349160	-0.809833	1.660018
C	-2.225604	0.327274	-0.247719
C	-1.940421	-0.682181	-1.145766
C	-3.748408	-1.274151	-0.224549
C	-0.200571	-2.575509	-2.243834
C	-4.151413	0.477105	1.360303
C	-4.915064	-1.937632	0.182994
C	0.328388	-3.038804	-0.901639
C	-5.278824	-0.162024	1.759923
C	-5.676269	-1.380237	1.166192
C	0.033871	0.566616	1.755317
C	2.446881	0.094372	1.331117
C	3.744376	1.114525	-0.205745
C	4.507030	-0.733563	1.016780
C	4.775031	0.226427	0.048603
C	2.862047	2.948082	-1.418567
C	5.212818	-2.623330	2.260074
H	-1.099071	-3.108679	-2.552386
H	0.545157	-2.690831	-3.035268
H	-3.817922	1.401754	1.795465
H	-5.171625	-2.874175	-0.290904
H	0.561092	-4.100249	-0.971465
H	-0.402983	-2.915807	-0.103947
H	1.240908	-2.515999	-0.621389
H	-5.865066	0.281450	2.550950
H	-6.580251	-1.869528	1.500246
H	1.228489	-0.711803	2.740616
H	5.719247	0.273022	-0.474251
H	2.577071	3.537744	-0.547673
H	1.990069	2.420871	-1.805098
H	3.243789	3.612722	-2.188446
H	5.003356	-2.200452	3.241918
H	6.127453	-3.207513	2.310974
H	4.390260	-3.272836	1.962200
H	0.880995	1.641761	0.215517

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	1.784269
S1	C17	1.777178
S1	O4	1.460970
S1	O3	1.458735
S2	C16	1.743915
S2	N12	1.657599
S2	O6	1.448030
S2	O5	1.447071
O7	C25	1.216026
O8	C30	1.427098
O8	C27	1.321585
O9	C31	1.425957
O9	C28	1.321831
N10	C16	1.381320
N10	C18	1.379811
N10	C20	1.367588
N11	C18	1.328898
N11	C17	1.327988
N12	C25	1.371808
N12	H49	1.032327
N13	C26	1.382879
N13	C25	1.369039
N13	H41	1.012442
N14	C27	1.329218
N14	C26	1.319911
N15	C28	1.326739
N15	C26	1.319041
C16	C17	1.380876
C18	C21	1.402635
C19	C22	1.515232
C19	H33	1.093516
C19	H32	1.089393
C20	C23	1.356185
C20	H34	1.074969
C21	C24	1.362645
C21	H35	1.080516
C22	H37	1.089194
C22	H36	1.088895
C22	H38	1.088374
C23	C24	1.412275
C23	H39	1.079848
C24	H40	1.080824
C27	C29	1.384074
C28	C29	1.389522
C29	H42	1.080320
C30	H44	1.089818
C30	H43	1.089665
C30	H45	1.086364
C31	H48	1.089582
C31	H46	1.089366
C31	H47	1.086470

Solvation input


CPCM Dielectric	-0.05966636Eh
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	-2272.21584943	Eh
Nuclear Repulsion	3875.95614298	Eh
Electronic Energy	-6148.17199240	Eh
One Electron Energy	-10830.60672558	Eh
Two Electron Energy	4682.43473318	Eh
Potential Energy	-4536.75906956	Eh
Kinetic Energy	2264.54322013	Eh
Virial Ratio	2.00338816
Dispersion correction	-0.031593016	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.62993	-10.39021	0.23972
y	-15.09775	11.76832	-3.32943
z	3.88929	-1.35242	2.53688
μ [Debye]			10.65688

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.21584943	Eh
Final Single Point Energy	-2272.24744245
CPCM Dielectric	-0.05966636	Eh
Nuclear Repulsion	3875.95614298	Eh
Dispersion correction	-0.031593016	Eh

Report data

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