tribenuron_CONF50_gas

Title:	tribenuron_CONF50_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425985
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_CONF50_gas
S	1.795161	-0.298323	-1.515328
O	2.012301	-1.341875	-2.485293
O	1.895855	1.096969	-1.885465
O	1.291985	1.709669	0.839952
O	0.450627	-2.574598	-0.204997
O	3.263376	2.759067	0.957780
O	-5.738199	0.124975	0.819758
N	0.243661	-0.438659	-0.899065
N	-1.571658	-1.566063	0.092888
N	-2.088136	0.628805	-0.567463
N	-3.674225	-0.747167	0.468964
N	-4.261695	1.435413	-0.205019
C	2.879974	-0.607233	-0.134895
C	3.224069	0.393302	0.775150
C	3.498228	-1.847736	-0.095351
C	4.215833	0.125458	1.710503
C	-0.226223	-1.588283	-0.345530
C	4.458837	-2.107481	0.868134
C	4.821766	-1.119059	1.766511
C	2.617407	1.757891	0.835677
C	-2.457327	-0.524050	-0.010572
C	-2.069242	-2.793179	0.711057
C	-3.028129	1.566233	-0.652742
C	-4.519526	0.260344	0.353464
C	-2.660137	2.860236	-1.296711
C	0.611424	2.957156	0.816529
C	-6.097944	-1.108781	1.424865
H	-0.377631	0.376395	-0.954495
H	3.236101	-2.603608	-0.820183
H	4.510910	0.903551	2.401213
H	4.933144	-3.078679	0.900903
H	5.585212	-1.310633	2.508324
H	-1.268372	-3.520631	0.725718
H	-2.400260	-2.600556	1.728873
H	-2.907455	-3.193003	0.145199
H	-1.666066	2.820455	-1.733989
H	-3.385980	3.110625	-2.068977
H	-2.695095	3.665045	-0.561586
H	0.837275	3.508931	-0.096383
H	-0.447799	2.716781	0.844518
H	0.868659	3.574075	1.677345
H	-7.135644	-0.994893	1.725114
H	-5.485192	-1.322581	2.300656
H	-6.008312	-1.940576	0.726079

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	1.782650
S1	N8	1.675299
S1	O3	1.447059
S1	O2	1.441174
O4	C26	1.421244
O4	C20	1.326306
O5	C17	1.204447
O6	C20	1.197722
O7	C27	1.420466
O7	C24	1.311838
N8	C17	1.359716
N8	H28	1.026348
N9	C22	1.461347
N9	C17	1.415238
N9	C21	1.371461
N10	C21	1.332480
N10	C23	1.330275
N11	C21	1.326867
N11	C24	1.320209
N12	C24	1.326336
N12	C23	1.318808
C13	C14	1.395584
C13	C15	1.386596
C14	C20	1.494592
C14	C16	1.389324
C15	C18	1.385114
C15	H29	1.079553
C16	C19	1.385321
C16	H30	1.081471
C18	C19	1.384116
C18	H31	1.081326
C19	H32	1.081590
C22	H35	1.087500
C22	H34	1.087486
C22	H33	1.082032
C23	C25	1.491495
C25	H38	1.090572
C25	H37	1.089008
C25	H36	1.086725
C26	H39	1.090354
C26	H41	1.089845
C26	H40	1.086516
C27	H44	1.090054
C27	H43	1.090039
C27	H42	1.086251

Total SCF energy

	Value	Units
Total Energy	-1705.30980713	Eh
Nuclear Repulsion	2859.98916033	Eh
Electronic Energy	-4565.29896747	Eh
One Electron Energy	-8021.65256599	Eh
Two Electron Energy	3456.35359852	Eh
Potential Energy	-3404.57993154	Eh
Kinetic Energy	1699.27012440	Eh
Virial Ratio	2.00355428
Dispersion correction	-0.024632055	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96877	11.27239	-1.69638
y	0.62249	-1.30946	-0.68696
z	9.08163	-7.29043	1.79120
μ [Debye]			6.50920

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.30980713	Eh
Final Single Point Energy	-1705.33443919
Nuclear Repulsion	2859.98916033	Eh
Dispersion correction	-0.024632055	Eh

Report data

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