octhilinone_CONF201_gas

Title:	octhilinone_CONF201_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380403
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF201_gas
S	-1.567469	0.453090	-1.686928
O	-1.617282	0.161817	2.061973
N	-1.648074	-0.302696	-0.175836
C	1.384037	-1.437587	-0.514156
C	0.476224	-2.664597	-0.431766
C	1.951105	-0.987618	0.827849
C	-0.750765	-2.561240	0.473066
C	2.997345	0.117116	0.708156
C	-1.913523	-1.725448	-0.047060
C	2.456197	1.439329	0.175747
C	3.514273	2.532649	0.138455
C	-1.543908	0.542039	0.911714
C	-1.348119	1.901362	0.408972
C	-1.344496	1.977714	-0.928362
H	0.861683	-0.610557	-0.996929
H	2.217426	-1.684311	-1.180756
H	1.078822	-3.504699	-0.072780
H	0.157176	-2.944139	-1.441802
H	2.402179	-1.850315	1.329625
H	1.147192	-0.644755	1.485604
H	-0.476771	-2.213109	1.469523
H	-1.154557	-3.568094	0.616105
H	3.817457	-0.224376	0.066461
H	3.441273	0.292179	1.693101
H	-2.766315	-1.841073	0.624962
H	-2.232145	-2.094956	-1.024455
H	2.045649	1.301793	-0.828301
H	1.615553	1.759359	0.798830
H	3.110625	3.471899	-0.241025
H	3.918327	2.727014	1.133339
H	4.350744	2.251748	-0.503860
H	-1.227735	2.740188	1.076315
H	-1.218984	2.858875	-1.539148

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	N3	1.691481
S1	C14	1.717445
O2	C12	1.213692
N3	C12	1.381012
N3	C9	1.453021
C4	H15	1.090826
C4	H16	1.095338
C4	C6	1.524800
C4	C5	1.528550
C5	C7	1.528040
C5	H18	1.095494
C5	H17	1.094425
C6	C8	1.526231
C6	H19	1.095214
C6	H20	1.093834
C7	H22	1.094195
C7	H21	1.090502
C7	C9	1.523511
C8	H24	1.094457
C8	H23	1.095889
C8	C10	1.524647
C9	H26	1.092409
C9	H25	1.091896
C10	C11	1.521928
C10	H28	1.094228
C10	H27	1.093425
C11	H30	1.091252
C11	H29	1.090471
C11	H31	1.091402
C12	C13	1.462478
C13	H32	1.078642
C13	C14	1.339517
C14	H33	1.079471

Total SCF energy

	Value	Units
Total Energy	-958.84176239	Eh
Nuclear Repulsion	1076.35476549	Eh
Electronic Energy	-2035.19652787	Eh
One Electron Energy	-3447.08743147	Eh
Two Electron Energy	1411.89090359	Eh
Potential Energy	-1914.37551667	Eh
Kinetic Energy	955.53375428	Eh
Virial Ratio	2.00346195
Dispersion correction	-0.016634743	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.41019	-20.37923	0.03095
y	-3.44451	3.56516	0.12065
z	2.42265	-3.72995	-1.30731
μ [Debye]			3.33796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84176239	Eh
Final Single Point Energy	-958.85839713
Nuclear Repulsion	1076.35476549	Eh
Dispersion correction	-0.016634743	Eh

Report data

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