octhilinone_CONF107_water

Title:	octhilinone_CONF107_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380118
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_CONF107_water
S	-2.490228	0.310366	1.178030
O	-2.672672	0.021011	-2.572936
N	-2.275088	-0.386757	-0.350704
C	2.181887	-0.223287	-0.609119
C	0.690867	-0.333424	-0.913425
C	2.490198	0.251895	0.807513
C	-0.022127	-1.400524	-0.094117
C	3.961549	0.579007	1.043612
C	-1.478016	-1.595038	-0.487155
C	4.894562	-0.623430	0.959658
C	6.336968	-0.265533	1.283572
C	-2.768054	0.354352	-1.393114
C	-3.405681	1.545609	-0.857869
C	-3.318810	1.634611	0.478712
H	2.632474	0.476839	-1.319914
H	2.656517	-1.191449	-0.796837
H	0.556938	-0.555861	-1.976434
H	0.221371	0.641652	-0.745490
H	2.172079	-0.499644	1.537362
H	1.891384	1.144964	1.015004
H	0.044719	-1.176930	0.974732
H	0.475602	-2.365114	-0.227949
H	4.068828	1.037861	2.031823
H	4.283612	1.338461	0.322145
H	-1.933729	-2.390042	0.105632
H	-1.554616	-1.895226	-1.531484
H	4.545707	-1.397851	1.650279
H	4.849556	-1.065940	-0.039150
H	6.991219	-1.136249	1.222232
H	6.724675	0.484597	0.591373
H	6.427219	0.142963	2.292052
H	-3.887179	2.275580	-1.490193
H	-3.705623	2.414996	1.117278

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	1.711496
S1	N3	1.693899
O2	C12	1.229713
N3	C9	1.453921
N3	C12	1.370721
C4	C5	1.525737
C4	H16	1.094463
C4	C6	1.525680
C4	H15	1.094730
C5	H17	1.094259
C5	C7	1.522606
C5	H18	1.095172
C6	C8	1.525654
C6	H20	1.095081
C6	H19	1.094847
C7	H22	1.093654
C7	H21	1.094030
C7	C9	1.520502
C8	H23	1.094814
C8	H24	1.095906
C8	C10	1.524276
C9	H26	1.089313
C9	H25	1.091376
C10	H28	1.093370
C10	H27	1.094708
C10	C11	1.521034
C11	H31	1.091809
C11	H29	1.090850
C11	H30	1.091857
C12	C13	1.453323
C13	H32	1.079135
C13	C14	1.342355
C14	H33	1.079996

Solvation input


CPCM Dielectric	-0.02637952Eh
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	-958.85587215	Eh
Nuclear Repulsion	1000.03656052	Eh
Electronic Energy	-1958.89243267	Eh
One Electron Energy	-3294.49292958	Eh
Two Electron Energy	1335.60049691	Eh
Potential Energy	-1914.37981939	Eh
Kinetic Energy	955.52394723	Eh
Virial Ratio	2.00348701
Dispersion correction	-0.013008487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31835	-35.08558	0.23277
y	-3.51523	3.76035	0.24512
z	4.44239	-2.18801	2.25438
μ [Debye]			5.79423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85587215	Eh
Final Single Point Energy	-958.86888064
CPCM Dielectric	-0.02637952	Eh
Nuclear Repulsion	1000.03656052	Eh
Dispersion correction	-0.013008487	Eh

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