octhilinone_CONF71_water

Title:	octhilinone_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/379970
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_CONF71_water
S	-0.711615	1.072084	-1.031103
O	-3.811766	-0.562600	0.339595
N	-1.804553	-0.175269	-0.687010
C	1.586104	-1.792045	-0.321297
C	0.450717	-1.760265	0.696017
C	2.913894	-1.263604	0.215077
C	-0.869244	-2.320877	0.176438
C	2.910134	0.226174	0.538866
C	-1.485885	-1.562150	-0.991214
C	4.273755	0.742595	0.980546
C	4.263893	2.228708	1.305222
C	-2.928799	0.218851	-0.011687
C	-2.874625	1.656752	0.188637
C	-1.756676	2.214960	-0.304432
H	1.320724	-1.218864	-1.216145
H	1.722579	-2.823777	-0.659797
H	0.297390	-0.743723	1.067823
H	0.747980	-2.348907	1.568821
H	3.693951	-1.458916	-0.527369
H	3.197962	-1.830824	1.108117
H	-1.594895	-2.361010	0.991995
H	-0.725867	-3.352887	-0.156501
H	2.176836	0.441604	1.321995
H	2.580640	0.786396	-0.343096
H	-2.411720	-2.046296	-1.301037
H	-0.832565	-1.576056	-1.863886
H	4.609196	0.179182	1.856627
H	5.007891	0.544667	0.193549
H	5.249808	2.580420	1.611948
H	3.958662	2.820975	0.440443
H	3.568236	2.451964	2.116354
H	-3.662486	2.200786	0.686626
H	-1.472643	3.256863	-0.284772

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	C14	1.710663
S1	N3	1.693754
O2	C12	1.230323
N3	C12	1.369424
N3	C9	1.455173
C4	C6	1.526425
C4	H16	1.094385
C4	H15	1.095315
C4	C5	1.524809
C5	H18	1.093916
C5	C7	1.525302
C5	H17	1.093209
C6	H20	1.095424
C6	C8	1.524563
C6	H19	1.094469
C7	H21	1.092389
C7	C9	1.522933
C7	H22	1.093824
C8	H23	1.094270
C8	C10	1.523560
C8	H24	1.095569
C9	H26	1.090219
C9	H25	1.089751
C10	C11	1.521198
C10	H28	1.094301
C10	H27	1.094291
C11	H29	1.090784
C11	H31	1.091658
C11	H30	1.091691
C12	C13	1.452799
C13	H32	1.079209
C13	C14	1.343325
C14	H33	1.080103

Solvation input


CPCM Dielectric	-0.02643201Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.85559557	Eh
Nuclear Repulsion	1033.87103210	Eh
Electronic Energy	-1992.72662768	Eh
One Electron Energy	-3361.93482760	Eh
Two Electron Energy	1369.20819992	Eh
Potential Energy	-1914.37520393	Eh
Kinetic Energy	955.51960835	Eh
Virial Ratio	2.00349128
Dispersion correction	-0.014029443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.98682	-23.98855	1.99826
y	-4.38040	5.33299	0.95259
z	6.30828	-7.01228	-0.70401
μ [Debye]			5.90447

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85559557	Eh
Final Single Point Energy	-958.86962502
CPCM Dielectric	-0.02643201	Eh
Nuclear Repulsion	1033.8710321	Eh
Dispersion correction	-0.014029443	Eh

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