tribenuron_CONF36_octanol

Title:	tribenuron_CONF36_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425971
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_CONF36_octanol
S	1.847034	-0.313824	-1.575567
O	2.268530	-1.303074	-2.541894
O	1.928224	1.098338	-1.904449
O	2.788468	2.735271	0.627086
O	0.463527	-2.718246	-0.648232
O	0.802708	1.743859	0.910620
O	-5.493312	0.056815	1.159115
N	0.243722	-0.540023	-1.190951
N	-1.570615	-1.754690	-0.314517
N	-1.995655	0.536021	-0.569237
N	-3.555137	-0.884195	0.439228
N	-4.012695	1.419645	0.223118
C	2.730338	-0.581543	-0.063058
C	2.782144	0.425347	0.900426
C	3.421784	-1.771124	0.103324
C	3.540737	0.215880	2.042760
C	-0.232787	-1.730068	-0.717767
C	4.159653	-1.972130	1.259501
C	4.217829	-0.981456	2.225536
C	2.000172	1.697089	0.793953
C	-2.389569	-0.657784	-0.149966
C	-2.101991	-3.054033	0.097844
C	-2.834495	1.548959	-0.353108
C	-4.318507	0.179155	0.591565
C	-2.395472	2.894062	-0.807378
C	2.170548	4.021911	0.523586
C	-5.919118	-1.232073	1.599436
H	-0.380829	0.285676	-1.142499
H	3.396684	-2.537215	-0.658390
H	3.596153	0.987059	2.800511
H	4.693490	-2.902564	1.396491
H	4.797756	-1.133971	3.125874
H	-3.102029	-3.188179	-0.302507
H	-1.469885	-3.841382	-0.292968
H	-2.140198	-3.139771	1.182729
H	-1.407083	3.123299	-0.408925
H	-2.312706	2.911445	-1.895538
H	-3.097156	3.663510	-0.497221
H	2.981416	4.727548	0.368809
H	1.489022	4.063416	-0.325866
H	1.634701	4.279778	1.436799
H	-6.906427	-1.082198	2.028016
H	-5.252500	-1.635103	2.361695
H	-5.988887	-1.935806	0.770245

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	1.771887
S1	N8	1.664243
S1	O3	1.452225
S1	O2	1.445705
O4	C26	1.431076
O4	C20	1.314183
O5	C17	1.210861
O6	C20	1.204043
O7	C27	1.427034
O7	C24	1.310438
N8	C17	1.366445
N8	H28	1.036432
N9	C22	1.463111
N9	C17	1.397498
N9	C21	1.378755
N10	C23	1.332819
N10	C21	1.325189
N11	C21	1.325504
N11	C24	1.317822
N12	C24	1.329695
N12	C23	1.317920
C13	C14	1.394565
C13	C15	1.385959
C14	C20	1.496711
C14	C16	1.387179
C15	C18	1.386218
C15	H29	1.080617
C16	C19	1.387615
C16	H30	1.082578
C18	C19	1.384934
C18	H31	1.081414
C19	H32	1.081751
C22	H35	1.088938
C22	H33	1.085519
C22	H34	1.082687
C23	C25	1.486070
C25	H37	1.091442
C25	H36	1.090058
C25	H38	1.086558
C26	H40	1.089848
C26	H41	1.089764
C26	H39	1.085996
C27	H43	1.089886
C27	H44	1.089801
C27	H42	1.086703

Solvation input


CPCM Dielectric	-0.04221620Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1705.34328795	Eh
Nuclear Repulsion	2864.04066158	Eh
Electronic Energy	-4569.38394954	Eh
One Electron Energy	-8031.71159055	Eh
Two Electron Energy	3462.32764101	Eh
Potential Energy	-3404.53923341	Eh
Kinetic Energy	1699.19594546	Eh
Virial Ratio	2.00361779
Dispersion correction	-0.024074625	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92680	8.16115	-0.76564
y	2.94246	-2.81479	0.12767
z	9.41504	-6.79882	2.61622
μ [Debye]			6.93641

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34328795	Eh
Final Single Point Energy	-1705.36736258
CPCM Dielectric	-0.0422162	Eh
Nuclear Repulsion	2864.04066158	Eh
Dispersion correction	-0.024074625	Eh

Report data

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