tribenuron_CONF12_gas

Title:	tribenuron_CONF12_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/426016
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_CONF12_gas
S	1.620086	-0.286132	-1.596510
O	2.070793	-1.221100	-2.595468
O	1.562268	1.134206	-1.876229
O	2.363691	2.675333	1.271343
O	0.509129	-2.780217	-0.486505
O	0.531519	1.450316	0.908367
O	-3.081310	2.316057	-0.875044
N	0.063832	-0.663707	-1.129970
N	-1.576992	-1.969765	-0.058401
N	-3.583476	-1.235293	0.779430
N	-2.283584	0.218905	-0.514380
N	-4.337190	0.955616	0.360455
C	2.616447	-0.541347	-0.139459
C	2.671170	0.399265	0.890032
C	3.443539	-1.652320	-0.132640
C	3.585904	0.205883	1.917668
C	-0.266746	-1.861693	-0.565400
C	4.330746	-1.843482	0.914773
C	4.405401	-0.912277	1.935074
C	1.724790	1.549656	0.994174
C	-2.501401	-0.957470	0.070559
C	-1.934158	-3.264631	0.518074
C	-4.466821	-0.246429	0.891959
C	-3.221341	1.131653	-0.332530
C	-5.687373	-0.523588	1.703010
C	1.563689	3.840424	1.439070
C	-1.908982	2.590252	-1.632975
H	-0.613242	0.104214	-1.069298
H	3.396418	-2.362418	-0.944684
H	3.652615	0.929022	2.718796
H	4.967629	-2.717231	0.922726
H	5.104522	-1.050611	2.748634
H	-2.939132	-3.538816	0.213372
H	-1.232219	-4.009163	0.164612
H	-1.901849	-3.232203	1.605942
H	-6.402106	0.289746	1.619317
H	-6.149554	-1.457840	1.387322
H	-5.412519	-0.644657	2.751963
H	2.255139	4.645100	1.671386
H	1.021544	4.080290	0.524260
H	0.847979	3.724841	2.253234
H	-2.025991	3.609133	-1.991311
H	-1.813919	1.920003	-2.488114
H	-1.008963	2.520254	-1.022246

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	1.783499
S1	N8	1.667978
S1	O3	1.448774
S1	O2	1.440562
O4	C26	1.423226
O4	C20	1.323694
O5	C17	1.204945
O6	C20	1.200469
O7	C27	1.422672
O7	C24	1.310245
N8	C17	1.364988
N8	H28	1.025579
N9	C22	1.461701
N9	C17	1.409068
N9	C21	1.376918
N10	C23	1.330719
N10	C21	1.323091
N11	C21	1.331712
N11	C24	1.321199
N12	C24	1.325268
N12	C23	1.320687
C13	C14	1.395563
C13	C15	1.385059
C14	C20	1.493278
C14	C16	1.389306
C15	C18	1.385912
C15	H29	1.079757
C16	C19	1.386420
C16	H30	1.081289
C18	C19	1.383376
C18	H31	1.081259
C19	H32	1.081567
C22	H35	1.088831
C22	H33	1.085354
C22	H34	1.082581
C23	C25	1.491432
C25	H38	1.091103
C25	H37	1.089081
C25	H36	1.085983
C26	H41	1.090167
C26	H40	1.090107
C26	H39	1.086083
C27	H43	1.090657
C27	H44	1.089919
C27	H42	1.086377

Total SCF energy

	Value	Units
Total Energy	-1705.31204712	Eh
Nuclear Repulsion	2898.18027510	Eh
Electronic Energy	-4603.49232222	Eh
One Electron Energy	-8098.69201513	Eh
Two Electron Energy	3495.19969290	Eh
Potential Energy	-3404.56924804	Eh
Kinetic Energy	1699.25720092	Eh
Virial Ratio	2.00356323
Dispersion correction	-0.024792567	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.59733	7.65302	0.05570
y	3.16677	-2.68430	0.48247
z	10.55811	-8.74718	1.81093
μ [Debye]			4.76569

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1705.31204712	Eh
Final Single Point Energy	-1705.33683969
Nuclear Repulsion	2898.1802751	Eh
Dispersion correction	-0.024792567	Eh

Report data

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