tribenuron_CONF38_gas

Title:	tribenuron_CONF38_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425990
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C15H17N5O6S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
tribenuron_CONF38_gas
S	1.863396	-0.270668	-1.587246
O	2.297085	-1.249906	-2.549033
O	1.940960	1.146337	-1.873770
O	2.868922	2.744581	0.769069
O	0.460312	-2.704652	-0.693130
O	0.848488	1.784960	0.859366
O	-5.573902	-0.018841	1.001368
N	0.252145	-0.512504	-1.205274
N	-1.581873	-1.745290	-0.380591
N	-1.990017	0.556921	-0.516321
N	-3.606070	-0.918032	0.313765
N	-4.032087	1.403354	0.263962
C	2.719696	-0.572365	-0.057413
C	2.802261	0.424197	0.912490
C	3.370943	-1.784459	0.102722
C	3.564282	0.186047	2.047684
C	-0.221600	-1.713632	-0.761028
C	4.106103	-2.016230	1.254200
C	4.204870	-1.031049	2.222233
C	2.045703	1.712343	0.819504
C	-2.406154	-0.660468	-0.197311
C	-2.122020	-3.054734	-0.025278
C	-2.828308	1.557034	-0.249413
C	-4.366635	0.141679	0.509885
C	-2.351537	2.932019	-0.564123
C	2.273492	4.031015	0.642734
C	-6.015594	-1.333976	1.298704
H	-0.348533	0.317540	-1.090924
H	3.304664	-2.538227	-0.667950
H	3.653668	0.953510	2.805041
H	4.608030	-2.964678	1.387021
H	4.788291	-1.204513	3.116481
H	-2.301489	-3.126972	1.046018
H	-3.061827	-3.222508	-0.543965
H	-1.409483	-3.815817	-0.315645
H	-3.057234	3.676102	-0.207176
H	-1.373023	3.095270	-0.113299
H	-2.230769	3.046027	-1.642396
H	3.097776	4.735729	0.584889
H	1.675137	4.095938	-0.265858
H	1.646198	4.271017	1.501506
H	-5.383373	-1.812826	2.046720
H	-6.038819	-1.963232	0.408593
H	-7.022789	-1.222168	1.690516

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	C13	1.778949
S1	N8	1.673475
S1	O3	1.447762
S1	O2	1.439454
O4	C26	1.423169
O4	C20	1.321268
O5	C17	1.204880
O6	C20	1.200077
O7	C27	1.418831
O7	C24	1.313322
N8	C17	1.365466
N8	H28	1.030952
N9	C22	1.460359
N9	C17	1.412826
N9	C21	1.374725
N10	C23	1.331990
N10	C21	1.325509
N11	C21	1.329412
N11	C24	1.319056
N12	C24	1.328241
N12	C23	1.317670
C13	C14	1.393077
C13	C15	1.385257
C14	C20	1.496779
C14	C16	1.387825
C15	C18	1.385669
C15	H29	1.080044
C16	C19	1.386414
C16	H30	1.081933
C18	C19	1.384711
C18	H31	1.081261
C19	H32	1.081734
C22	H33	1.088624
C22	H34	1.086472
C22	H35	1.082252
C23	C25	1.488938
C25	H38	1.090988
C25	H37	1.089671
C25	H36	1.085854
C26	H41	1.090224
C26	H40	1.089855
C26	H39	1.086007
C27	H43	1.090321
C27	H42	1.090197
C27	H44	1.086490

Total SCF energy

	Value	Units
Total Energy	-1705.31236353	Eh
Nuclear Repulsion	2860.31986966	Eh
Electronic Energy	-4565.63223318	Eh
One Electron Energy	-8023.16195959	Eh
Two Electron Energy	3457.52972641	Eh
Potential Energy	-3404.56672450	Eh
Kinetic Energy	1699.25436097	Eh
Virial Ratio	2.00356509
Dispersion correction	-0.023990749	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92311	8.34276	-0.58034
y	2.62208	-2.58946	0.03262
z	9.40768	-7.57424	1.83344
μ [Debye]			4.88883

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31236353	Eh
Final Single Point Energy	-1705.33635428
Nuclear Repulsion	2860.31986966	Eh
Dispersion correction	-0.023990749	Eh

Report data

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