octhilinone_CONF301_water

Title:	octhilinone_CONF301_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380058
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_CONF301_water
S	-2.181176	0.156548	1.088594
O	-0.541748	0.735830	-2.246842
N	-1.631495	-0.202139	-0.470982
C	1.100806	-1.357745	0.960641
C	0.253965	-2.510904	0.420372
C	2.349936	-1.060422	0.138986
C	-0.371542	-2.317899	-0.961773
C	3.258361	-0.014850	0.784292
C	-1.690478	-1.558611	-0.995185
C	2.689258	1.402301	0.827367
C	2.576706	2.053465	-0.543395
C	-1.006087	0.832746	-1.111846
C	-1.013634	1.995608	-0.240907
C	-1.597869	1.759735	0.945679
H	1.410882	-1.619325	1.977635
H	0.501543	-0.451242	1.065627
H	-0.533458	-2.751316	1.142423
H	0.892107	-3.398513	0.380545
H	2.074208	-0.740936	-0.870345
H	2.917727	-1.988016	0.012751
H	-0.594475	-3.299167	-1.388430
H	0.338436	-1.853611	-1.648531
H	4.213790	0.010019	0.250492
H	3.492330	-0.338850	1.803447
H	-2.448525	-2.099461	-0.427131
H	-2.060817	-1.502112	-2.019362
H	1.709928	1.402375	1.314906
H	3.334676	2.018702	1.458820
H	3.553165	2.110030	-1.029710
H	1.910924	1.504213	-1.209907
H	2.190256	3.071083	-0.468094
H	-0.584978	2.941367	-0.534899
H	-1.737511	2.450808	1.763901

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	1.692065
S1	C14	1.711981
O2	C12	1.230130
N3	C12	1.368513
N3	C9	1.455433
C4	H16	1.091735
C4	H15	1.094919
C4	C6	1.524416
C4	C5	1.529316
C5	C7	1.529325
C5	H17	1.095076
C5	H18	1.093920
C6	C8	1.528030
C6	H20	1.094876
C6	H19	1.094005
C7	H21	1.092988
C7	H22	1.091453
C7	C9	1.522244
C8	H23	1.094717
C8	H24	1.094712
C8	C10	1.527760
C9	H26	1.090542
C9	H25	1.090798
C10	H28	1.093274
C10	H27	1.093975
C10	C11	1.521733
C11	H31	1.091128
C11	H29	1.092325
C11	H30	1.090496
C12	C13	1.452873
C13	C14	1.343485
C13	H32	1.079184
C14	H33	1.080078

Solvation input


CPCM Dielectric	-0.02482016Eh
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	-958.85210115	Eh
Nuclear Repulsion	1090.66372197	Eh
Electronic Energy	-2049.51582312	Eh
One Electron Energy	-3476.08466912	Eh
Two Electron Energy	1426.56884600	Eh
Potential Energy	-1914.36727933	Eh
Kinetic Energy	955.51517818	Eh
Virial Ratio	2.00349228
Dispersion correction	-0.017626180	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	19.52424	-20.34259	-0.81835
y	-4.25363	3.85389	-0.39974
z	1.69042	0.41676	2.10718
μ [Debye]			5.83490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85210115	Eh
Final Single Point Energy	-958.86972733
CPCM Dielectric	-0.02482016	Eh
Nuclear Repulsion	1090.66372197	Eh
Dispersion correction	-0.017626180	Eh

Report data

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