vernolate_CONF1_gas

Title:	vernolate_CONF1_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365662
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C10H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
vernolate_CONF1_gas
S	-0.890428	-1.299282	-0.144365
O	-0.809294	0.987648	1.164737
N	1.159461	0.353479	0.231645
C	1.940149	-0.624982	-0.498370
C	1.869730	1.512550	0.749233
C	2.522475	-1.725012	0.382523
C	2.115875	2.588904	-0.303312
C	-0.154923	0.202897	0.518737
C	3.353541	-2.710681	-0.423821
C	0.840992	3.151905	-0.912424
C	-2.614472	-1.014742	0.327551
C	-3.351411	-0.060054	-0.597621
C	-4.803048	0.118011	-0.173973
H	2.748931	-0.091079	-1.004433
H	1.338682	-1.060013	-1.300485
H	2.824527	1.171941	1.160747
H	1.298913	1.926587	1.578557
H	3.135360	-1.274469	1.168266
H	1.708026	-2.248845	0.887190
H	2.686619	3.390592	0.173655
H	2.762222	2.197298	-1.094913
H	3.768749	-3.491843	0.211928
H	2.752030	-3.199291	-1.192120
H	4.188935	-2.217271	-0.924119
H	1.067997	3.956714	-1.611859
H	0.288775	2.388962	-1.461523
H	0.174796	3.548858	-0.146523
H	-2.637213	-0.664642	1.359393
H	-3.072529	-2.006191	0.307044
H	-2.845588	0.905904	-0.592965
H	-3.302318	-0.437661	-1.621367
H	-4.872812	0.533082	0.832407
H	-5.327376	0.797448	-0.845882
H	-5.342886	-0.830620	-0.179490

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	C8	1.799226
S1	C11	1.809971
O2	C8	1.208864
N3	C4	1.449062
N3	C5	1.454588
N3	C8	1.353773
C4	H14	1.093289
C4	H15	1.092887
C4	C6	1.524842
C5	H16	1.094073
C5	H17	1.088594
C5	C7	1.525443
C6	H18	1.093622
C6	H19	1.091978
C6	C9	1.520659
C7	H20	1.093595
C7	H21	1.094418
C7	C10	1.520958
C9	H22	1.089398
C9	H24	1.091620
C9	H23	1.091256
C10	H25	1.090164
C10	H26	1.090200
C10	H27	1.089951
C11	H28	1.089856
C11	H29	1.092341
C11	C12	1.520017
C12	H31	1.092270
C12	C13	1.522641
C12	H30	1.090391
C13	H34	1.091493
C13	H32	1.090849
C13	H33	1.089962

Total SCF energy

	Value	Units
Total Energy	-921.97992019	Eh
Nuclear Repulsion	977.13682597	Eh
Electronic Energy	-1899.11674616	Eh
One Electron Energy	-3199.96016950	Eh
Two Electron Energy	1300.84342334	Eh
Potential Energy	-1840.76184911	Eh
Kinetic Energy	918.78192892	Eh
Virial Ratio	2.00348069
Dispersion correction	-0.013784953	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.27721	-2.56061	0.71659
y	3.17487	-3.40226	-0.22739
z	-4.17594	3.79730	-0.37863
μ [Debye]			2.13961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97992019	Eh
Final Single Point Energy	-921.99370514
Nuclear Repulsion	977.13682597	Eh
Dispersion correction	-0.013784953	Eh

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