benthiavalicarb_CONF608_gas

Title:	benthiavalicarb_CONF608_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/399431
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H24FN3O3S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
benthiavalicarb_CONF608_gas
S	2.079024	-0.869507	-1.379842
F	7.053980	-0.601304	-0.085946
O	-1.023167	0.025822	-1.538542
O	-4.445169	2.759375	-0.512606
O	-4.473933	1.408948	1.296420
N	-2.632158	1.599915	-0.025556
N	-0.879016	-1.543226	0.074500
N	2.125513	-2.919443	0.188763
C	-0.768440	1.200665	1.569341
C	-1.856562	0.598099	0.648232
C	-1.224341	-0.321520	-0.391847
C	-0.129058	-2.502446	-0.713440
C	-1.406955	1.993258	2.703992
C	0.228717	2.063335	0.804774
C	1.345125	-2.233965	-0.560546
C	-0.488715	-3.920911	-0.304258
C	-3.907784	1.878897	0.337921
C	3.578917	-1.274676	-0.624322
C	3.400140	-2.410072	0.181846
C	-5.786953	3.202710	-0.261431
C	4.810954	-0.640549	-0.734007
C	4.481563	-2.923876	0.895309
C	-6.318827	3.705470	-1.588636
C	-5.801139	4.278164	0.809803
C	5.851013	-1.180297	-0.010896
C	5.709991	-2.305624	0.798208
H	-2.539625	0.014736	1.272560
H	-0.221710	0.359012	2.011486
H	-0.410721	-2.345276	-1.756168
H	-1.913416	2.881664	2.326027
H	-0.643574	2.326594	3.407885
H	-2.140604	1.405050	3.255116
H	0.767670	1.508204	0.037419
H	0.970573	2.476979	1.488567
H	-0.271844	2.904983	0.323525
H	-2.304740	1.906222	-0.928727
H	-0.992180	-1.743859	1.055026
H	-0.238817	-4.113729	0.738438
H	0.059512	-4.643187	-0.905642
H	-1.554666	-4.087864	-0.450946
H	-6.385781	2.351959	0.074036
H	4.961532	0.233992	-1.352084
H	4.345385	-3.798606	1.516230
H	-6.303134	2.922306	-2.346273
H	-7.350471	4.037770	-1.472814
H	-5.734633	4.549978	-1.956332
H	-5.441384	3.896858	1.764036
H	-6.819414	4.638004	0.961007
H	-5.185801	5.130341	0.516546
H	6.566806	-2.680601	1.341016

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	C18	1.727614
S1	C15	1.752598
F2	C25	1.337159
O3	C11	1.214918
O4	C20	1.435277
O4	C17	1.336944
O5	C17	1.208345
N6	C17	1.355422
N6	H36	1.008337
N6	C10	1.434982
N7	C11	1.352514
N7	H37	1.007219
N7	C12	1.450307
N8	C15	1.280761
N8	C19	1.372655
C9	H28	1.096716
C9	C14	1.524167
C9	C13	1.524250
C9	C10	1.547752
C10	H27	1.093925
C10	C11	1.525505
C12	H29	1.091475
C12	C16	1.519482
C12	C15	1.506212
C13	H30	1.090241
C13	H32	1.089939
C13	H31	1.090564
C14	H33	1.089713
C14	H34	1.090424
C14	H35	1.091116
C16	H39	1.088071
C16	H38	1.089423
C16	H40	1.088872
C18	C21	1.389987
C18	C19	1.403920
C19	C22	1.393736
C20	H41	1.093120
C20	C23	1.515629
C20	C24	1.518007
C21	H42	1.081441
C21	C25	1.376931
C22	C26	1.378659
C22	H43	1.081314
C23	H45	1.090013
C23	H44	1.089773
C23	H46	1.090723
C24	H47	1.088751
C24	H48	1.090519
C24	H49	1.091259
C25	C26	1.393161
C26	H50	1.081379

Total SCF energy

	Value	Units
Total Energy	-1588.54981154	Eh
Nuclear Repulsion	2524.55767298	Eh
Electronic Energy	-4113.10748452	Eh
One Electron Energy	-7192.61892808	Eh
Two Electron Energy	3079.51144356	Eh
Potential Energy	-3171.41689108	Eh
Kinetic Energy	1582.86707954	Eh
Virial Ratio	2.00359015
Dispersion correction	-0.024977453	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-43.34543	43.24363	-0.10180
y	19.60236	-19.90587	-0.30351
z	10.40267	-10.13339	0.26928
μ [Debye]			1.06329

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1588.54981154	Eh
Final Single Point Energy	-1588.57478899
Nuclear Repulsion	2524.55767298	Eh
Dispersion correction	-0.024977453	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License