octhilinone_CONF28_gas

Title:	octhilinone_CONF28_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380383
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_CONF28_gas
S	-3.181807	-0.523286	-0.027561
O	-0.374511	1.988266	-0.150564
N	-1.679470	0.164886	0.343514
C	1.522588	-1.087590	-0.701740
C	0.282449	-1.960366	-0.522709
C	2.668706	-1.423499	0.246585
C	-0.373057	-1.887046	0.853418
C	3.892640	-0.529568	0.062205
C	-0.793828	-0.486642	1.285140
C	3.688987	0.903640	0.542995
C	4.920548	1.772414	0.332765
C	-1.400217	1.357718	-0.301024
C	-2.542948	1.682305	-1.154792
C	-3.528042	0.777374	-1.094818
H	1.250397	-0.034181	-0.608592
H	1.877179	-1.205826	-1.730353
H	0.543093	-3.004947	-0.718438
H	-0.454188	-1.690864	-1.284835
H	2.955464	-2.469816	0.099019
H	2.338504	-1.348492	1.288550
H	0.302653	-2.272502	1.621313
H	-1.240193	-2.555145	0.871770
H	4.184166	-0.524223	-0.994058
H	4.739315	-0.963844	0.603192
H	0.069074	0.171714	1.381827
H	-1.272568	-0.526484	2.267698
H	2.834323	1.359371	0.037194
H	3.431325	0.887735	1.606878
H	4.760082	2.787334	0.696633
H	5.788409	1.367156	0.856351
H	5.179593	1.840463	-0.725166
H	-2.557879	2.573650	-1.761967
H	-4.467518	0.788848	-1.626199

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	1.693604
S1	C14	1.717741
O2	C12	1.213384
N3	C12	1.384290
N3	C9	1.447588
C4	H15	1.091987
C4	H16	1.094422
C4	C6	1.525038
C4	C5	1.527002
C5	H17	1.094255
C5	C7	1.526037
C5	H18	1.093664
C6	H19	1.094890
C6	H20	1.095605
C6	C8	1.526802
C7	H22	1.094814
C7	C9	1.524652
C7	H21	1.093080
C8	H23	1.095768
C8	H24	1.094587
C8	C10	1.525359
C9	H26	1.093709
C9	H25	1.089670
C10	H28	1.094756
C10	C11	1.521745
C10	H27	1.092692
C11	H31	1.091308
C11	H29	1.090051
C11	H30	1.091586
C12	C13	1.462912
C13	C14	1.338995
C13	H32	1.078601
C14	H33	1.079404

Total SCF energy

	Value	Units
Total Energy	-958.84504977	Eh
Nuclear Repulsion	1035.08716293	Eh
Electronic Energy	-1993.93221271	Eh
One Electron Energy	-3364.68005673	Eh
Two Electron Energy	1370.74784402	Eh
Potential Energy	-1914.37490268	Eh
Kinetic Energy	955.52985290	Eh
Virial Ratio	2.00346949
Dispersion correction	-0.014403214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.54085	-29.61534	-1.07449
y	-4.63526	3.75731	-0.87796
z	1.93317	-2.01135	-0.07818
μ [Debye]			3.53251

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84504977	Eh
Final Single Point Energy	-958.85945299
Nuclear Repulsion	1035.08716293	Eh
Dispersion correction	-0.014403214	Eh

Report data

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