octhilinone_CONF362_octanol

Title:	octhilinone_CONF362_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380193
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_CONF362_octanol
S	-0.936851	0.768232	-1.473197
O	-3.121581	-0.397635	1.358280
N	-1.881822	-0.298092	-0.559728
C	1.032617	-1.212529	0.672087
C	0.504713	-2.204044	-0.363389
C	2.363214	-0.585571	0.279614
C	-0.962281	-2.596261	-0.169684
C	2.888038	0.385049	1.330820
C	-1.962910	-1.709427	-0.900980
C	4.173762	1.108058	0.938714
C	4.005059	2.081793	-0.219476
C	-2.423836	0.241587	0.579357
C	-2.025506	1.638643	0.665101
C	-1.238520	2.025649	-0.351790
H	1.131906	-1.726565	1.634326
H	0.311001	-0.409146	0.844068
H	1.124284	-3.104008	-0.322826
H	0.649133	-1.802932	-1.373345
H	2.231774	-0.068482	-0.675982
H	3.108181	-1.369670	0.102199
H	-1.207639	-2.627163	0.895388
H	-1.131148	-3.608355	-0.546112
H	3.054336	-0.161005	2.264907
H	2.114121	1.129393	1.552014
H	-2.981804	-2.036921	-0.692607
H	-1.824274	-1.800325	-1.979688
H	4.549057	1.656032	1.807527
H	4.946639	0.373245	0.691254
H	3.714338	1.580452	-1.143847
H	3.238913	2.828259	0.002500
H	4.933155	2.618180	-0.424071
H	-2.337761	2.278941	1.476275
H	-0.814254	3.004230	-0.524714

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	1.711624
S1	N3	1.692466
O2	C12	1.225632
N3	C12	1.372059
N3	C9	1.454268
C4	H15	1.095443
C4	C6	1.522367
C4	C5	1.527742
C4	H16	1.093495
C5	H18	1.096248
C5	C7	1.530826
C5	H17	1.093366
C6	C8	1.524000
C6	H20	1.096022
C6	H19	1.094450
C7	H21	1.093405
C7	H22	1.092954
C7	C9	1.523984
C8	C10	1.526295
C8	H24	1.096322
C8	H23	1.094691
C9	H26	1.091372
C9	H25	1.090329
C10	H27	1.093599
C10	C11	1.522506
C10	H28	1.094772
C11	H30	1.092458
C11	H31	1.091298
C11	H29	1.091019
C12	C13	1.455261
C13	C14	1.342828
C13	H32	1.079578
C14	H33	1.080521

Solvation input


CPCM Dielectric	-0.02095398Eh
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	-958.86148351	Eh
Nuclear Repulsion	1052.76897617	Eh
Electronic Energy	-2011.63045967	Eh
One Electron Energy	-3399.87065972	Eh
Two Electron Energy	1388.24020005	Eh
Potential Energy	-1914.37156374	Eh
Kinetic Energy	955.51008023	Eh
Virial Ratio	2.00350745
Dispersion correction	-0.014915275	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.66476	-22.26429	1.40047
y	-3.14900	3.74906	0.60006
z	3.43952	-4.90873	-1.46921
μ [Debye]			5.37995

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86148351	Eh
Final Single Point Energy	-958.87639878
CPCM Dielectric	-0.02095398	Eh
Nuclear Repulsion	1052.76897617	Eh
Dispersion correction	-0.014915275	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License