octhilinone_CONF272_water

Title:	octhilinone_CONF272_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/234787
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF272_water
S	-3.172626	-1.076631	-0.510383
O	-2.247279	2.572295	-0.467892
N	-2.165558	0.284522	-0.542897
C	1.907949	-1.317789	0.305673
C	1.250633	-0.207535	1.120510
C	3.394615	-1.498818	0.597313
C	-0.268273	-0.155392	0.991883
C	4.254159	-0.291368	0.242607
C	-0.725419	0.128541	-0.431396
C	5.742160	-0.536901	0.457047
C	6.596993	0.671459	0.107661
C	-2.822708	1.485830	-0.500782
C	-4.253963	1.234688	-0.506773
C	-4.559072	-0.072829	-0.501515
H	1.781207	-1.127473	-0.764830
H	1.389421	-2.260429	0.508925
H	1.663121	0.765158	0.837143
H	1.500330	-0.346497	2.176537
H	3.758245	-2.367318	0.039189
H	3.529610	-1.742278	1.656946
H	-0.659946	0.625390	1.648460
H	-0.698860	-1.100902	1.336464
H	3.949508	0.575512	0.837216
H	4.078967	-0.017063	-0.803925
H	-0.416341	-0.661029	-1.117324
H	-0.278121	1.051732	-0.799937
H	5.915409	-0.817608	1.500505
H	6.058755	-1.395210	-0.143550
H	6.324757	1.537946	0.713429
H	7.657175	0.475714	0.273657
H	6.475695	0.953574	-0.939985
H	-4.980474	2.032623	-0.504582
H	-5.540451	-0.523570	-0.500996

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	1.711704
S1	N3	1.693511
O2	C12	1.229881
N3	C9	1.452846
N3	C12	1.369949
C4	C5	1.526004
C4	C6	1.525779
C4	H16	1.094876
C4	H15	1.094651
C5	C7	1.525234
C5	H18	1.094007
C5	H17	1.093881
C6	C8	1.523997
C6	H20	1.095590
C6	H19	1.094542
C7	C9	1.521619
C7	H22	1.094591
C7	H21	1.092759
C8	C10	1.523292
C8	H24	1.095977
C8	H23	1.094465
C9	H25	1.090618
C9	H26	1.090037
C10	C11	1.520837
C10	H28	1.094369
C10	H27	1.094357
C11	H29	1.091727
C11	H31	1.091725
C11	H30	1.090806
C12	C13	1.453134
C13	C14	1.342654
C13	H32	1.079131
C14	H33	1.079941

Solvation input


CPCM Dielectric	-0.02599578Eh
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	-958.85604108	Eh
Nuclear Repulsion	972.12433436	Eh
Electronic Energy	-1930.98037544	Eh
One Electron Energy	-3238.59391354	Eh
Two Electron Energy	1307.61353810	Eh
Potential Energy	-1914.37991094	Eh
Kinetic Energy	955.52386986	Eh
Virial Ratio	2.00348727
Dispersion correction	-0.012022292	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.97523	-39.52672	-0.55149
y	-3.96233	1.73134	-2.23099
z	5.82772	-5.70697	0.12075
μ [Debye]			5.84948

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.85604108	Eh
CPCM Dielectric	-0.02599578	Eh
Nuclear Repulsion	972.12433436	Eh
Dispersion correction	-0.012022292	Eh

Report data

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