octhilinone_CONF133_gas

Title:	octhilinone_CONF133_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380430
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_CONF133_gas
S	-3.026951	-0.919855	0.213366
O	-1.676162	2.221241	-1.368796
N	-1.973075	0.050708	-0.688158
C	1.663057	-0.371268	1.810456
C	0.692251	0.111497	0.735300
C	2.953715	-1.004026	1.295133
C	0.236368	-0.987647	-0.214530
C	3.784658	-0.095894	0.397486
C	-0.767552	-0.510999	-1.257120
C	5.110033	-0.721788	-0.018678
C	5.935873	0.180490	-0.923652
C	-2.326661	1.387447	-0.777567
C	-3.580649	1.565214	-0.043978
C	-4.038115	0.437058	0.513119
H	1.148725	-1.092962	2.452946
H	1.915979	0.475581	2.455471
H	1.134211	0.928461	0.158021
H	-0.180135	0.543936	1.232182
H	2.730426	-1.934063	0.762104
H	3.559159	-1.302663	2.156568
H	-0.181240	-1.823419	0.358222
H	1.089807	-1.399748	-0.760431
H	3.975507	0.851406	0.914123
H	3.218469	0.165287	-0.502805
H	-1.033101	-1.327886	-1.933701
H	-0.333661	0.282509	-1.865846
H	5.688597	-0.972952	0.875395
H	4.916724	-1.671651	-0.526753
H	6.181773	1.120471	-0.427084
H	6.873937	-0.292444	-1.215210
H	5.393547	0.427021	-1.837994
H	-4.062579	2.527707	0.024139
H	-4.934265	0.307642	1.100787

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	1.692747
S1	C14	1.718580
O2	C12	1.211575
N3	C9	1.446554
N3	C12	1.385600
C4	C6	1.527003
C4	H15	1.094611
C4	H16	1.094151
C4	C5	1.526921
C5	H17	1.093622
C5	C7	1.522539
C5	H18	1.093139
C6	H20	1.094448
C6	H19	1.094964
C6	C8	1.523463
C7	H21	1.095881
C7	C9	1.523825
C7	H22	1.093706
C8	H23	1.095771
C8	H24	1.095130
C8	C10	1.523665
C9	H26	1.090167
C9	H25	1.093427
C10	H27	1.094160
C10	H28	1.094417
C10	C11	1.521544
C11	H30	1.090246
C11	H29	1.091151
C11	H31	1.091291
C12	C13	1.463639
C13	H32	1.078559
C13	C14	1.338794
C14	H33	1.079438

Total SCF energy

	Value	Units
Total Energy	-958.84540217	Eh
Nuclear Repulsion	1001.94203114	Eh
Electronic Energy	-1960.78743332	Eh
One Electron Energy	-3298.16261176	Eh
Two Electron Energy	1337.37517844	Eh
Potential Energy	-1914.38291278	Eh
Kinetic Energy	955.53751061	Eh
Virial Ratio	2.00346181
Dispersion correction	-0.013113146	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.69615	-35.11794	-0.42179
y	-4.07095	2.97922	-1.09174
z	3.43253	-2.71876	0.71377
μ [Debye]			3.48445

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.84540217	Eh
Final Single Point Energy	-958.85851532
Nuclear Repulsion	1001.94203114	Eh
Dispersion correction	-0.013113146	Eh

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