tribenuron_CONF47_gas

Title:	tribenuron_CONF47_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/425988
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_CONF47_gas
S	1.784766	-0.362772	-1.498541
O	1.993884	-1.445590	-2.425975
O	1.885253	1.016518	-1.923215
O	1.322888	1.734906	0.787891
O	0.423831	-2.604596	-0.150337
O	3.291967	2.794907	0.824165
O	-5.743775	0.145523	0.852149
N	0.235647	-0.475631	-0.869794
N	-1.601176	-1.589558	0.099208
N	-2.092089	0.617230	-0.545748
N	-3.692690	-0.749028	0.482443
N	-4.254112	1.447881	-0.164196
C	2.883716	-0.618416	-0.118624
C	3.254979	0.422173	0.734293
C	3.494682	-1.860113	-0.033053
C	4.268796	0.193768	1.656021
C	-0.247661	-1.617732	-0.311223
C	4.477348	-2.079463	0.918515
C	4.869966	-1.050457	1.756668
C	2.647989	1.787509	0.753623
C	-2.474031	-0.535691	0.002847
C	-2.120920	-2.820768	0.690914
C	-3.021320	1.566902	-0.617487
C	-4.525392	0.270314	0.382088
C	-2.644921	2.862842	-1.252673
C	0.637559	2.979156	0.749747
C	-6.116893	-1.090283	1.444545
H	-0.378323	0.343437	-0.939542
H	3.211664	-2.647825	-0.714871
H	4.584597	1.002347	2.301112
H	4.946430	-3.051318	0.986926
H	5.652345	-1.209917	2.486297
H	-1.331345	-3.560625	0.695824
H	-2.456078	-2.644462	1.710297
H	-2.961203	-3.195541	0.110975
H	-2.687781	3.664912	-0.514929
H	-1.647410	2.824498	-1.682055
H	-3.363902	3.116187	-2.030664
H	0.865551	3.526740	-0.164964
H	-0.420709	2.734072	0.774593
H	0.887428	3.602527	1.608409
H	-5.501722	-1.323590	2.313700
H	-6.043406	-1.914706	0.735134
H	-7.150986	-0.965743	1.752949

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	1.782475
S1	N8	1.675658
S1	O3	1.446681
S1	O2	1.440958
O4	C26	1.421017
O4	C20	1.326587
O5	C17	1.204444
O6	C20	1.197721
O7	C27	1.420340
O7	C24	1.311864
N8	C17	1.360141
N8	H28	1.026010
N9	C22	1.461550
N9	C17	1.414656
N9	C21	1.371786
N10	C21	1.332690
N10	C23	1.330599
N11	C21	1.326897
N11	C24	1.320046
N12	C24	1.326153
N12	C23	1.318869
C13	C14	1.395754
C13	C15	1.386511
C14	C20	1.494307
C14	C16	1.389092
C15	C18	1.385362
C15	H29	1.079567
C16	C19	1.385508
C16	H30	1.081514
C18	C19	1.384017
C18	H31	1.081305
C19	H32	1.081620
C22	H35	1.087593
C22	H34	1.087454
C22	H33	1.082054
C23	C25	1.491509
C25	H36	1.090605
C25	H38	1.089214
C25	H37	1.086677
C26	H39	1.090195
C26	H41	1.090104
C26	H40	1.086561
C27	H43	1.090109
C27	H42	1.090091
C27	H44	1.086265

Total SCF energy

	Value	Units
Total Energy	-1705.30978216	Eh
Nuclear Repulsion	2856.75815015	Eh
Electronic Energy	-4562.06793231	Eh
One Electron Energy	-8015.19413525	Eh
Two Electron Energy	3453.12620294	Eh
Potential Energy	-3404.57772498	Eh
Kinetic Energy	1699.26794282	Eh
Virial Ratio	2.00355555
Dispersion correction	-0.024538233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.96979	11.28325	-1.68654
y	0.90744	-1.53779	-0.63035
z	9.01355	-7.21187	1.80168
μ [Debye]			6.47427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.30978216	Eh
Final Single Point Energy	-1705.33432039
Nuclear Repulsion	2856.75815015	Eh
Dispersion correction	-0.024538233	Eh

Report data

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