sulfosulfuron_CONF237_gas

Title:	sulfosulfuron_CONF237_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425802
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_CONF237_gas
S	-0.946839	0.976165	2.437346
S	-1.030908	-1.687805	-0.048875
O	0.345086	0.556736	1.912910
O	-1.159281	2.346337	2.854137
O	-1.617756	-2.570285	-1.027575
O	-0.627952	-2.191302	1.243495
O	-0.688068	-0.009511	-2.440573
O	4.253689	-1.109892	1.269133
O	5.908201	1.576906	-2.137182
N	-3.276716	-0.124721	-0.549495
N	-3.245378	1.387766	1.099436
N	0.337091	-0.996594	-0.669157
N	1.518800	0.363235	-2.130311
N	2.876084	-0.395906	-0.403542
N	3.708992	0.971320	-2.135698
C	-2.138138	-0.353560	0.192111
C	-2.167599	0.614182	1.181633
C	-3.920262	0.941123	0.053499
C	-1.403765	-0.117030	3.783942
C	-3.772996	-0.714218	-1.678711
C	-5.139454	1.403164	-0.471385
C	-2.734567	0.250674	4.411265
C	-4.948669	-0.268038	-2.185858
C	-5.651407	0.797278	-1.577072
C	0.308595	-0.209475	-1.788950
C	2.752692	0.302163	-1.518311
C	4.081413	-0.428703	0.155187
C	4.906791	0.927574	-1.570152
C	5.169222	0.227257	-0.399031
C	3.128253	-1.740979	1.870966
C	5.649692	2.320548	-3.316885
H	-1.382259	-1.131165	3.385544
H	-0.580137	-0.020395	4.496416
H	-3.196652	-1.509911	-2.114948
H	-5.625287	2.230221	0.024816
H	-2.946238	-0.432197	5.233219
H	-3.555960	0.176620	3.700039
H	-2.719536	1.264098	4.805581
H	-5.334315	-0.742054	-3.076017
H	-6.587783	1.132491	-2.000432
H	1.485479	0.935625	-2.960354
H	6.148296	0.203377	0.053674
H	2.357826	-1.019853	2.143705
H	3.510209	-2.220711	2.767933
H	2.693891	-2.501763	1.220337
H	6.597387	2.777940	-3.588109
H	4.905226	3.099431	-3.149394
H	5.307599	1.681611	-4.131382
H	1.184276	-0.978590	-0.087293

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	1.793649
S1	C17	1.788324
S1	O3	1.456030
S1	O4	1.447832
S2	C16	1.750498
S2	N12	1.653464
S2	O6	1.444335
S2	O5	1.442572
O7	C25	1.207450
O8	C30	1.423756
O8	C27	1.317032
O9	C31	1.418284
O9	C28	1.321354
N10	C18	1.383393
N10	C16	1.377936
N10	C20	1.367088
N11	C17	1.329209
N11	C18	1.322476
N12	C25	1.369052
N12	H49	1.027916
N13	C25	1.381709
N13	C26	1.378682
N13	H41	1.008817
N14	C27	1.328936
N14	C26	1.321074
N15	C28	1.325322
N15	C26	1.320397
C16	C17	1.384394
C18	C21	1.405494
C19	C22	1.516501
C19	H33	1.093307
C19	H32	1.089795
C20	C23	1.355906
C20	H34	1.074990
C21	C24	1.360786
C21	H35	1.079941
C22	H36	1.089369
C22	H37	1.089042
C22	H38	1.087538
C23	C24	1.413987
C23	H39	1.079721
C24	H40	1.080926
C27	C29	1.385918
C28	C29	1.389546
C29	H42	1.078934
C30	H45	1.091229
C30	H43	1.089939
C30	H44	1.086546
C31	H47	1.090386
C31	H48	1.090263
C31	H46	1.086690

Total SCF energy

	Value	Units
Total Energy	-2272.18515670	Eh
Nuclear Repulsion	3798.70997798	Eh
Electronic Energy	-6070.89513468	Eh
One Electron Energy	-10674.82432152	Eh
Two Electron Energy	4603.92918684	Eh
Potential Energy	-4536.82067899	Eh
Kinetic Energy	2264.63552230	Eh
Virial Ratio	2.00333371
Dispersion correction	-0.029889065	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.36634	-2.64527	-0.27894
y	1.97282	-2.12300	-0.15018
z	5.92180	-6.66463	-0.74284
μ [Debye]			2.05267

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2272.1851567	Eh
Final Single Point Energy	-2272.21504576
Nuclear Repulsion	3798.70997798	Eh
Dispersion correction	-0.029889065	Eh

Report data

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