tribenuron_CONF3_octanol

Title:	tribenuron_CONF3_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425976
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_CONF3_octanol
S	1.506355	-0.072073	1.582462
O	1.472892	1.378097	1.662797
O	1.790418	-0.852979	2.766194
O	2.681623	2.585768	-1.071623
O	0.431519	-2.670094	0.818883
O	0.806870	1.396621	-1.347975
O	-3.130009	2.417521	0.203436
N	0.002330	-0.469025	0.991711
N	-1.627537	-1.949479	0.160462
N	-3.699548	-1.394949	-0.650773
N	-2.317281	0.292240	0.196612
N	-4.447492	0.833344	-0.629651
C	2.655273	-0.534045	0.314651
C	2.835542	0.280938	-0.802658
C	3.430440	-1.666179	0.510003
C	3.808117	-0.065565	-1.729938
C	-0.343195	-1.750742	0.672628
C	4.385158	-2.008087	-0.434847
C	4.571265	-1.210986	-1.551849
C	1.979386	1.474387	-1.085425
C	-2.568926	-0.976996	-0.102837
C	-2.003378	-3.328794	-0.156820
C	-4.603653	-0.454621	-0.899754
C	-3.287200	1.147980	-0.079606
C	-5.884086	-0.869026	-1.533567
C	1.989482	3.805128	-1.359607
C	-1.910638	2.850251	0.808567
H	-0.670078	0.289474	0.805328
H	3.304206	-2.278662	1.391002
H	3.964924	0.555101	-2.602502
H	4.985733	-2.895463	-0.288954
H	5.318515	-1.473986	-2.288475
H	-2.911510	-3.604404	0.372596
H	-2.165964	-3.448816	-1.225472
H	-1.208075	-3.994845	0.151532
H	-5.940103	-1.948196	-1.647927
H	-6.730913	-0.526392	-0.938414
H	-5.979740	-0.405771	-2.517101
H	1.203738	3.992273	-0.628288
H	2.735618	4.591189	-1.293998
H	1.562303	3.793187	-2.361664
H	-2.034461	3.915328	0.984888
H	-1.062025	2.694891	0.143247
H	-1.734289	2.349009	1.760363

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	1.772223
S1	N8	1.663926
S1	O2	1.452779
S1	O3	1.446281
O4	C26	1.431374
O4	C20	1.314722
O5	C17	1.211107
O6	C20	1.204066
O7	C27	1.428392
O7	C24	1.310174
N8	C17	1.365284
N8	H28	1.030627
N9	C22	1.464389
N9	C17	1.396905
N9	C21	1.378863
N10	C23	1.328011
N10	C21	1.324094
N11	C21	1.328140
N11	C24	1.322622
N12	C23	1.325215
N12	C24	1.322053
C13	C14	1.394659
C13	C15	1.385920
C14	C20	1.495754
C14	C16	1.387737
C15	C18	1.386048
C15	H29	1.080384
C16	C19	1.387840
C16	H30	1.082212
C18	C19	1.384810
C18	H31	1.081393
C19	H32	1.081744
C22	H34	1.087592
C22	H33	1.086713
C22	H35	1.082225
C23	C25	1.487602
C25	H38	1.091373
C25	H37	1.090285
C25	H36	1.086657
C26	H39	1.089607
C26	H41	1.089377
C26	H40	1.085779
C27	H44	1.090073
C27	H43	1.089464
C27	H42	1.086651

Solvation input


CPCM Dielectric	-0.04081862Eh
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	-1705.34253928	Eh
Nuclear Repulsion	2886.11148289	Eh
Electronic Energy	-4591.45402217	Eh
One Electron Energy	-8075.38434838	Eh
Two Electron Energy	3483.93032621	Eh
Potential Energy	-3404.53286508	Eh
Kinetic Energy	1699.19032579	Eh
Virial Ratio	2.00362067
Dispersion correction	-0.024732553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.83887	7.12530	0.28643
y	1.95978	-1.62308	0.33669
z	-9.58225	7.31878	-2.26347
μ [Debye]			5.86198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.34253928	Eh
Final Single Point Energy	-1705.36727184
CPCM Dielectric	-0.04081862	Eh
Nuclear Repulsion	2886.11148289	Eh
Dispersion correction	-0.024732553	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License