octhilinone_CONF528_octanol

Title:	octhilinone_CONF528_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380159
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_CONF528_octanol
S	-2.640539	0.026333	1.058408
O	-1.381320	0.955353	-2.361646
N	-1.969466	-0.198640	-0.478705
C	1.928975	-2.035271	0.882767
C	0.447004	-1.713473	0.704540
C	2.900150	-1.068061	0.207295
C	-0.009049	-1.710471	-0.748430
C	2.735532	0.384526	0.640800
C	-1.506530	-1.503068	-0.925195
C	3.791252	1.328321	0.069121
C	5.195828	1.090859	0.606294
C	-1.854885	0.942844	-1.231341
C	-2.379048	2.060898	-0.461625
C	-2.819786	1.702709	0.754565
H	2.121172	-3.046427	0.509765
H	2.150004	-2.064001	1.954397
H	0.224719	-0.749988	1.171575
H	-0.137058	-2.454497	1.260464
H	2.802382	-1.131302	-0.881546
H	3.915641	-1.407743	0.429503
H	0.239740	-2.670406	-1.211398
H	0.522564	-0.948192	-1.323583
H	2.752484	0.444832	1.735440
H	1.748883	0.746666	0.336587
H	-2.066862	-2.268275	-0.384625
H	-1.782199	-1.603564	-1.975389
H	3.796877	1.248290	-1.022752
H	3.499156	2.358354	0.291330
H	5.222460	1.178928	1.694904
H	5.577942	0.101806	0.348718
H	5.900754	1.820115	0.203399
H	-2.401641	3.067629	-0.851145
H	-3.250990	2.336084	1.516326

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	1.692238
S1	C14	1.713093
O2	C12	1.225565
N3	C12	1.372070
N3	C9	1.454371
C4	H15	1.094763
C4	H16	1.094564
C4	C6	1.528051
C4	C5	1.526944
C5	H17	1.093543
C5	H18	1.095124
C5	C7	1.522864
C6	H20	1.093610
C6	H19	1.095049
C6	C8	1.524806
C7	H22	1.092924
C7	H21	1.094400
C7	C9	1.522075
C8	H23	1.096431
C8	H24	1.094151
C8	C10	1.527125
C9	H25	1.091664
C9	H26	1.090413
C10	H28	1.093465
C10	H27	1.094817
C10	C11	1.522425
C11	H29	1.092491
C11	H31	1.091357
C11	H30	1.091138
C12	C13	1.455079
C13	C14	1.342262
C13	H32	1.079696
C14	H33	1.080454

Solvation input


CPCM Dielectric	-0.02057015Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86280706	Eh
Nuclear Repulsion	1025.90498579	Eh
Electronic Energy	-1984.76779285	Eh
One Electron Energy	-3346.39636736	Eh
Two Electron Energy	1361.62857450	Eh
Potential Energy	-1914.37177046	Eh
Kinetic Energy	955.50896340	Eh
Virial Ratio	2.00351001
Dispersion correction	-0.013773294	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.14291	-29.74918	-0.60627
y	-4.88613	4.41581	-0.47032
z	3.55995	-1.61815	1.94180
μ [Debye]			5.30704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86280706	Eh
Final Single Point Energy	-958.87658035
CPCM Dielectric	-0.02057015	Eh
Nuclear Repulsion	1025.90498579	Eh
Dispersion correction	-0.013773294	Eh

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