tribenuron_CONF15_gas

Title:	tribenuron_CONF15_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426013
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_CONF15_gas
S	1.521410	-0.049229	1.634355
O	1.465185	1.397124	1.696517
O	1.865489	-0.828869	2.796125
O	2.572424	2.503811	-1.480295
O	0.456128	-2.678328	0.827542
O	0.686094	1.342436	-1.185982
O	-3.126711	2.411892	0.358389
N	0.004682	-0.484650	1.096718
N	-1.618551	-1.947590	0.222802
N	-3.659670	-1.370969	-0.651958
N	-2.324536	0.287050	0.320414
N	-4.414125	0.859612	-0.588246
C	2.631250	-0.511733	0.319060
C	2.789129	0.282082	-0.817504
C	3.428119	-1.625127	0.526795
C	3.775996	-0.059612	-1.733627
C	-0.317584	-1.759407	0.733243
C	4.389237	-1.966868	-0.411178
C	4.565622	-1.182216	-1.537080
C	1.883189	1.422823	-1.149995
C	-2.554051	-0.973453	-0.041980
C	-1.977770	-3.316381	-0.143506
C	-4.551711	-0.416622	-0.903059
C	-3.277560	1.153402	0.025048
C	-5.792069	-0.823476	-1.624421
C	1.819864	3.647941	-1.867420
C	-1.926569	2.806413	1.014084
H	-0.664199	0.265671	0.891912
H	3.299658	-2.219441	1.419074
H	3.922495	0.549806	-2.614884
H	5.003966	-2.841982	-0.251868
H	5.322245	-1.438300	-2.266393
H	-2.062189	-3.420311	-1.223453
H	-1.208843	-3.985472	0.220698
H	-2.932011	-3.583264	0.301390
H	-6.578686	-0.086472	-1.489342
H	-5.580184	-0.901733	-2.692680
H	-6.129751	-1.802399	-1.290987
H	1.208090	3.448611	-2.747501
H	1.173514	3.987143	-1.057876
H	2.548632	4.420099	-2.096296
H	-2.040439	3.867848	1.215327
H	-1.053042	2.646939	0.382064
H	-1.786061	2.277422	1.957456

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	1.782037
S1	N8	1.667066
S1	O2	1.448780
S1	O3	1.440812
O4	C26	1.423111
O4	C20	1.323887
O5	C17	1.204964
O6	C20	1.200331
O7	C27	1.423349
O7	C24	1.310599
N8	C17	1.364176
N8	H28	1.025831
N9	C22	1.461783
N9	C17	1.410134
N9	C21	1.376304
N10	C23	1.330251
N10	C21	1.323815
N11	C21	1.331493
N11	C24	1.321386
N12	C24	1.324470
N12	C23	1.321670
C13	C14	1.395294
C13	C15	1.384847
C14	C20	1.494178
C14	C16	1.389224
C15	C18	1.385759
C15	H29	1.079756
C16	C19	1.386499
C16	H30	1.081419
C18	C19	1.383635
C18	H31	1.081247
C19	H32	1.081645
C22	H33	1.088216
C22	H35	1.086156
C22	H34	1.082394
C23	C25	1.491436
C25	H37	1.091878
C25	H38	1.087887
C25	H36	1.086364
C26	H39	1.090203
C26	H40	1.090040
C26	H41	1.086147
C27	H44	1.090653
C27	H43	1.089922
C27	H42	1.086328

Total SCF energy

	Value	Units
Total Energy	-1705.31223066	Eh
Nuclear Repulsion	2888.72833863	Eh
Electronic Energy	-4594.04056929	Eh
One Electron Energy	-8079.76825546	Eh
Two Electron Energy	3485.72768617	Eh
Potential Energy	-3404.56648637	Eh
Kinetic Energy	1699.25425572	Eh
Virial Ratio	2.00356508
Dispersion correction	-0.024611217	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.90957	7.11385	0.20428
y	1.61065	-1.40150	0.20915
z	-10.77785	8.96728	-1.81057
μ [Debye]			4.66172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31223066	Eh
Final Single Point Energy	-1705.33684187
Nuclear Repulsion	2888.72833863	Eh
Dispersion correction	-0.024611217	Eh

Report data

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