tribenuron_CONF14_water

Title:	tribenuron_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425956
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_CONF14_water
S	1.636587	-0.299076	-1.528736
O	2.042943	-1.234064	-2.557360
O	1.629745	1.125881	-1.817049
O	2.389970	2.645220	1.138326
O	0.488168	-2.749705	-0.473185
O	0.553948	1.369419	1.116213
O	-3.058187	2.360631	-0.846374
N	0.069433	-0.623584	-1.081899
N	-1.610417	-1.957056	-0.108888
N	-3.616136	-1.212754	0.738680
N	-2.281478	0.248066	-0.509522
N	-4.351711	0.983326	0.324831
C	2.645695	-0.583510	-0.098312
C	2.693077	0.346418	0.941734
C	3.489886	-1.682651	-0.113272
C	3.601143	0.146748	1.971921
C	-0.296945	-1.827634	-0.553085
C	4.377346	-1.877247	0.933996
C	4.432662	-0.964412	1.972723
C	1.751119	1.499402	1.051497
C	-2.527035	-0.934467	0.045230
C	-1.986812	-3.285784	0.378794
C	-4.501683	-0.224321	0.846340
C	-3.216801	1.163554	-0.334829
C	-5.725685	-0.497867	1.642277
C	1.598873	3.823624	1.338344
C	-1.858577	2.660657	-1.564056
H	-0.609838	0.150910	-1.065716
H	3.471761	-2.384984	-0.933683
H	3.652267	0.853754	2.789135
H	5.029736	-2.739116	0.925312
H	5.128230	-1.109517	2.787627
H	-3.036415	-3.459551	0.180854
H	-1.416333	-4.038236	-0.149809
H	-1.805178	-3.385447	1.446398
H	-5.489252	-0.405555	2.704773
H	-6.518156	0.208932	1.412423
H	-6.080240	-1.513146	1.478283
H	0.921943	3.986848	0.500444
H	1.029651	3.762482	2.264580
H	2.304289	4.645864	1.399518
H	-1.730039	2.003456	-2.423230
H	-0.985808	2.598656	-0.914786
H	-1.974035	3.683663	-1.909988

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	1.773503
S1	N8	1.661608
S1	O3	1.453848
S1	O2	1.448239
O4	C26	1.433345
O4	C20	1.314750
O5	C17	1.213673
O6	C20	1.205945
O7	C27	1.429737
O7	C24	1.311423
N8	C17	1.365142
N8	H28	1.030297
N9	C22	1.464590
N9	C17	1.392577
N9	C21	1.381893
N10	C23	1.331459
N10	C21	1.320779
N11	C21	1.329072
N11	C24	1.320403
N12	C24	1.325011
N12	C23	1.323962
C13	C14	1.395961
C13	C15	1.385999
C14	C20	1.492885
C14	C16	1.387709
C15	C18	1.386443
C15	H29	1.080127
C16	C19	1.387840
C16	H30	1.081809
C18	C19	1.383937
C18	H31	1.080975
C19	H32	1.081175
C22	H35	1.087521
C22	H34	1.082151
C22	H33	1.082147
C23	C25	1.485437
C25	H36	1.092392
C25	H38	1.087839
C25	H37	1.086466
C26	H39	1.089474
C26	H40	1.088883
C26	H41	1.085096
C27	H43	1.089551
C27	H42	1.089319
C27	H44	1.086067

Solvation input


CPCM Dielectric	-0.05023873Eh
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	-1705.33896740	Eh
Nuclear Repulsion	2896.18196438	Eh
Electronic Energy	-4601.52093178	Eh
One Electron Energy	-8095.82114853	Eh
Two Electron Energy	3494.30021676	Eh
Potential Energy	-3404.52669206	Eh
Kinetic Energy	1699.18772466	Eh
Virial Ratio	2.00362011
Dispersion correction	-0.024878809	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.56356	7.59865	0.03509
y	3.26389	-2.54296	0.72093
z	9.86489	-7.35081	2.51408
μ [Debye]			6.64843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.3389674	Eh
Final Single Point Energy	-1705.36384621
CPCM Dielectric	-0.05023873	Eh
Nuclear Repulsion	2896.18196438	Eh
Dispersion correction	-0.024878809	Eh

Report data

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