tribenuron_CONF36_gas

Title:	tribenuron_CONF36_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425992
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_gas
S	1.860824	-0.312024	-1.627011
O	2.316510	-1.304145	-2.565355
O	1.926732	1.100514	-1.939941
O	2.777824	2.757921	0.664052
O	0.469815	-2.737929	-0.674576
O	0.772113	1.770616	0.778209
O	-5.456641	0.048920	1.201083
N	0.249846	-0.562797	-1.254889
N	-1.560304	-1.761968	-0.336457
N	-1.980418	0.529714	-0.575335
N	-3.535179	-0.891632	0.442322
N	-3.967847	1.423745	0.286917
C	2.698687	-0.572734	-0.080103
C	2.743792	0.440479	0.874936
C	3.362658	-1.772450	0.116045
C	3.480489	0.231723	2.032200
C	-0.212138	-1.748518	-0.758524
C	4.072935	-1.974755	1.288585
C	4.133476	-0.973150	2.242689
C	1.970531	1.715387	0.741560
C	-2.372087	-0.666174	-0.159905
C	-2.087374	-3.052946	0.097187
C	-2.800184	1.545569	-0.310793
C	-4.283554	0.178833	0.625801
C	-2.341769	2.899913	-0.725709
C	2.163859	4.029707	0.489389
C	-5.876563	-1.245421	1.602261
H	-0.359221	0.265343	-1.169468
H	3.324214	-2.540610	-0.642269
H	3.539264	1.012295	2.779119
H	4.583534	-2.914220	1.449286
H	4.695282	-1.124246	3.154663
H	-3.061025	-3.225954	-0.352427
H	-1.403248	-3.831636	-0.214342
H	-2.196564	-3.089163	1.179911
H	-1.374475	3.111889	-0.270181
H	-2.199865	2.932823	-1.806486
H	-3.063016	3.657801	-0.435412
H	2.977610	4.745612	0.420906
H	1.578800	4.055834	-0.429891
H	1.519983	4.286622	1.330794
H	-6.859434	-1.109253	2.044876
H	-5.200707	-1.678630	2.339933
H	-5.949704	-1.927177	0.754614

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	1.778457
S1	N8	1.672307
S1	O3	1.448286
S1	O2	1.439598
O4	C26	1.422990
O4	C20	1.320836
O5	C17	1.204592
O6	C20	1.200250
O7	C27	1.418660
O7	C24	1.312997
N8	C17	1.365922
N8	H28	1.031540
N9	C22	1.460299
N9	C17	1.412754
N9	C21	1.375110
N10	C23	1.331901
N10	C21	1.325192
N11	C21	1.329019
N11	C24	1.318948
N12	C24	1.328277
N12	C23	1.317397
C13	C14	1.393102
C13	C15	1.385153
C14	C20	1.497034
C14	C16	1.387646
C15	C18	1.385738
C15	H29	1.080087
C16	C19	1.386512
C16	H30	1.081959
C18	C19	1.384627
C18	H31	1.081263
C19	H32	1.081736
C22	H35	1.088818
C22	H33	1.086315
C22	H34	1.082329
C23	C25	1.488807
C25	H37	1.090550
C25	H36	1.089999
C25	H38	1.085755
C26	H41	1.090204
C26	H40	1.089978
C26	H39	1.086002
C27	H44	1.090251
C27	H43	1.090235
C27	H42	1.086501

Total SCF energy

	Value	Units
Total Energy	-1705.31210843	Eh
Nuclear Repulsion	2869.54398378	Eh
Electronic Energy	-4574.85609221	Eh
One Electron Energy	-8041.58007060	Eh
Two Electron Energy	3466.72397839	Eh
Potential Energy	-3404.57231988	Eh
Kinetic Energy	1699.26021145	Eh
Virial Ratio	2.00356149
Dispersion correction	-0.024271700	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.92515	8.32961	-0.59554
y	2.91531	-2.82419	0.09111
z	9.73865	-7.84964	1.88901
μ [Debye]			5.03977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31210843	Eh
Final Single Point Energy	-1705.33638013
Nuclear Repulsion	2869.54398378	Eh
Dispersion correction	-0.024271700	Eh

Report data

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