vernolate_CONF73_gas

Title:	vernolate_CONF73_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365625
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_CONF73_gas
S	-1.026153	-1.091167	-0.498131
O	-1.084075	1.508063	-0.011895
N	0.823369	0.451219	0.621231
C	1.595602	-0.772980	0.726973
C	1.414674	1.674362	1.142659
C	2.359633	-1.175930	-0.531919
C	2.533940	2.248025	0.281062
C	-0.420457	0.502957	0.084641
C	3.089194	-2.495499	-0.331841
C	2.097766	2.588114	-1.135228
C	-2.713285	-0.652333	-0.995140
C	-3.772255	-1.077713	0.012729
C	-3.646866	-0.402166	1.368128
H	0.941797	-1.593373	1.037445
H	2.302236	-0.635542	1.549636
H	1.795891	1.463213	2.146334
H	0.622386	2.412167	1.251782
H	1.665774	-1.261065	-1.370317
H	3.072959	-0.392713	-0.797447
H	2.899062	3.148195	0.783254
H	3.383079	1.558862	0.258248
H	2.390808	-3.303366	-0.107954
H	3.642724	-2.780025	-1.225839
H	3.803547	-2.439576	0.491649
H	2.913344	3.043990	-1.696531
H	1.780819	1.699489	-1.681610
H	1.259614	3.285048	-1.134587
H	-2.876468	-1.147416	-1.953078
H	-2.736246	0.423545	-1.168917
H	-4.748263	-0.846321	-0.424666
H	-3.745283	-2.163374	0.134645
H	-3.670855	0.683387	1.275981
H	-4.461130	-0.703663	2.026977
H	-2.710893	-0.671854	1.857565

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	C11	1.812735
S1	C8	1.802144
O2	C8	1.208282
N3	C5	1.455200
N3	C8	1.355621
N3	C4	1.451271
C4	H15	1.093158
C4	C6	1.526735
C4	H14	1.094029
C5	C7	1.524531
C5	H16	1.094200
C5	H17	1.088110
C6	H19	1.092139
C6	C9	1.521037
C6	H18	1.091604
C7	H21	1.093848
C7	H20	1.093534
C7	C10	1.520456
C9	H22	1.091108
C9	H23	1.089304
C9	H24	1.091588
C10	H25	1.089978
C10	H26	1.090249
C10	H27	1.090053
C11	H29	1.090064
C11	H28	1.090587
C11	C12	1.522552
C12	H31	1.092818
C12	H30	1.094280
C12	C13	1.519603
C13	H32	1.089721
C13	H34	1.090104
C13	H33	1.089958

Total SCF energy

	Value	Units
Total Energy	-921.97766598	Eh
Nuclear Repulsion	991.62820303	Eh
Electronic Energy	-1913.60586901	Eh
One Electron Energy	-3228.96407673	Eh
Two Electron Energy	1315.35820772	Eh
Potential Energy	-1840.76185418	Eh
Kinetic Energy	918.78418820	Eh
Virial Ratio	2.00347576
Dispersion correction	-0.014648823	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.14000	-6.45748	0.68252
y	-0.19780	-0.22189	-0.41970
z	1.06928	-0.87264	0.19664
μ [Debye]			2.09702

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97766598	Eh
Final Single Point Energy	-921.9923148
Nuclear Repulsion	991.62820303	Eh
Dispersion correction	-0.014648823	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License