tribenuron_CONF35_gas

Title:	tribenuron_CONF35_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425993
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_CONF35_gas
S	1.853879	-0.338017	-1.653525
O	2.316467	-1.340581	-2.577051
O	1.912722	1.069896	-1.986419
O	2.742796	2.768134	0.619136
O	0.472292	-2.753355	-0.653374
O	0.743308	1.767286	0.718335
O	-5.400824	0.092761	1.287461
N	0.244005	-0.591365	-1.278370
N	-1.553820	-1.771458	-0.313311
N	-1.984384	0.509986	-0.615273
N	-3.503851	-0.874785	0.500641
N	-3.944030	1.433848	0.277206
C	2.689969	-0.572743	-0.100780
C	2.724280	0.451900	0.842501
C	3.362006	-1.765170	0.111765
C	3.458336	0.261776	2.004755
C	-0.211353	-1.766305	-0.752344
C	4.069626	-1.948653	1.288986
C	4.119117	-0.935810	2.231698
C	1.942352	1.719867	0.694180
C	-2.360895	-0.670648	-0.145953
C	-2.068910	-3.051618	0.164520
C	-2.795672	1.534787	-0.360196
C	-4.247228	0.201710	0.669751
C	-2.347624	2.874182	-0.830589
C	2.120757	4.035339	0.439909
C	-5.805432	-1.186847	1.747490
H	-0.370590	0.234866	-1.213156
H	3.330906	-2.542374	-0.637615
H	3.508579	1.051363	2.742760
H	4.586602	-2.882296	1.462782
H	4.678476	-1.072212	3.147481
H	-2.115609	-3.076778	1.252335
H	-3.068558	-3.216535	-0.226474
H	-1.413257	-3.842125	-0.177611
H	-2.166478	2.855276	-1.905474
H	-3.088683	3.633559	-0.600425
H	-1.400142	3.124724	-0.352547
H	1.553317	4.061463	-0.490387
H	1.458329	4.281382	1.270036
H	2.929040	4.759016	0.391351
H	-6.773955	-1.035952	2.216210
H	-5.105597	-1.593280	2.478001
H	-5.904229	-1.898423	0.927357

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	1.779090
S1	N8	1.672310
S1	O3	1.447930
S1	O2	1.439452
O4	C26	1.422977
O4	C20	1.321062
O5	C17	1.204754
O6	C20	1.200224
O7	C27	1.418707
O7	C24	1.313095
N8	C17	1.365481
N8	H28	1.031813
N9	C22	1.460291
N9	C17	1.412443
N9	C21	1.375195
N10	C23	1.331717
N10	C21	1.325111
N11	C21	1.328949
N11	C24	1.319109
N12	C24	1.328226
N12	C23	1.317268
C13	C14	1.393144
C13	C15	1.385168
C14	C20	1.497047
C14	C16	1.387739
C15	C18	1.385728
C15	H29	1.080085
C16	C19	1.386487
C16	H30	1.081953
C18	C19	1.384560
C18	H31	1.081276
C19	H32	1.081733
C22	H33	1.089108
C22	H34	1.085988
C22	H35	1.082514
C23	C25	1.488622
C25	H38	1.090421
C25	H36	1.090206
C25	H37	1.085724
C26	H40	1.090165
C26	H39	1.090010
C26	H41	1.085996
C27	H44	1.090284
C27	H43	1.090231
C27	H42	1.086510

Total SCF energy

	Value	Units
Total Energy	-1705.31201612	Eh
Nuclear Repulsion	2872.51602433	Eh
Electronic Energy	-4577.82804045	Eh
One Electron Energy	-8047.52206903	Eh
Two Electron Energy	3469.69402858	Eh
Potential Energy	-3404.57433545	Eh
Kinetic Energy	1699.26231933	Eh
Virial Ratio	2.00356019
Dispersion correction	-0.024342942	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.85316	8.26306	-0.59010
y	3.10840	-2.97622	0.13218
z	9.97388	-8.04633	1.92755
μ [Debye]			5.13490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31201612	Eh
Final Single Point Energy	-1705.33635906
Nuclear Repulsion	2872.51602433	Eh
Dispersion correction	-0.024342942	Eh

Report data

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