vernolate_CONF42_gas

Title:	vernolate_CONF42_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365630
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_CONF42_gas
S	-0.931532	-1.189583	-0.265996
O	-1.007501	1.408717	0.170912
N	0.979586	0.415042	0.648552
C	1.801124	-0.780934	0.671103
C	1.574317	1.659359	1.112123
C	2.446738	-1.156003	-0.660766
C	2.581247	2.273267	0.146027
C	-0.307847	0.424408	0.223706
C	3.237477	-2.450568	-0.543469
C	1.996803	2.594550	-1.220789
C	-2.653587	-0.757142	-0.617286
C	-3.529053	-0.683480	0.622982
C	-4.977200	-0.374446	0.268602
H	1.212168	-1.624156	1.044053
H	2.583202	-0.617653	1.417143
H	2.060372	1.462496	2.072497
H	0.770178	2.367737	1.301106
H	1.674727	-1.262430	-1.425132
H	3.103495	-0.348651	-0.991802
H	2.959552	3.187591	0.611538
H	3.449431	1.616282	0.039846
H	4.023389	-2.373812	0.210074
H	2.592410	-3.284503	-0.263376
H	3.714512	-2.708319	-1.488137
H	2.735424	3.084014	-1.855485
H	1.666660	1.693436	-1.737901
H	1.134051	3.255017	-1.136635
H	-3.002772	-1.542265	-1.291624
H	-2.668811	0.181388	-1.170741
H	-3.470200	-1.630365	1.163608
H	-3.139837	0.086139	1.289918
H	-5.064140	0.588026	-0.236410
H	-5.399756	-1.134094	-0.391012
H	-5.599524	-0.334133	1.162277

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	1.809940
S1	C8	1.798265
O2	C8	1.208787
N3	C5	1.454967
N3	C8	1.355753
N3	C4	1.451135
C4	H15	1.093107
C4	C6	1.526882
C4	H14	1.094068
C5	C7	1.524511
C5	H16	1.094222
C5	H17	1.088188
C6	H19	1.092123
C6	C9	1.521488
C6	H18	1.091597
C7	H21	1.093914
C7	H20	1.093528
C7	C10	1.520850
C9	H23	1.090876
C9	H24	1.089218
C9	H22	1.091502
C10	H25	1.089943
C10	H26	1.090140
C10	H27	1.089789
C11	H28	1.092282
C11	C12	1.519912
C11	H29	1.089671
C12	C13	1.522569
C12	H30	1.091939
C12	H31	1.090232
C13	H34	1.089756
C13	H33	1.091196
C13	H32	1.090389

Total SCF energy

	Value	Units
Total Energy	-921.97894025	Eh
Nuclear Repulsion	979.37428929	Eh
Electronic Energy	-1901.35322954	Eh
One Electron Energy	-3204.42827444	Eh
Two Electron Energy	1303.07504490	Eh
Potential Energy	-1840.76484499	Eh
Kinetic Energy	918.78590474	Eh
Virial Ratio	2.00347528
Dispersion correction	-0.014142782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.10176	-4.39043	0.71133
y	0.69031	-1.07276	-0.38245
z	-1.71644	1.87464	0.15820
μ [Debye]			2.09184

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-921.97894025	Eh
Final Single Point Energy	-921.99308303
Nuclear Repulsion	979.37428929	Eh
Dispersion correction	-0.014142782	Eh

Report data

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