octhilinone_CONF43_octanol

Title:	octhilinone_CONF43_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380177
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_CONF43_octanol
S	-3.103501	-0.034676	0.918851
O	-1.330433	0.573317	-2.349460
N	-2.146703	-0.392247	-0.435402
C	1.522983	-0.773266	-0.575688
C	0.639108	-0.890611	0.661545
C	2.646406	0.252667	-0.439918
C	-0.464286	-1.937536	0.550462
C	3.742196	-0.132488	0.547883
C	-1.499174	-1.687775	-0.540769
C	4.882872	0.877330	0.596004
C	5.986691	0.479144	1.564062
C	-1.984890	0.647453	-1.316882
C	-2.719122	1.800223	-0.813528
C	-3.345034	1.562816	0.348657
H	0.910794	-0.497377	-1.437232
H	1.954660	-1.753352	-0.809250
H	0.202722	0.087137	0.892536
H	1.250487	-1.151807	1.529307
H	2.220015	1.221339	-0.155926
H	3.101692	0.403160	-1.424059
H	-0.971733	-2.029803	1.515663
H	-0.025291	-2.919871	0.353263
H	4.142413	-1.115143	0.273049
H	3.325196	-0.245715	1.553673
H	-2.261377	-2.469600	-0.513655
H	-1.049514	-1.724512	-1.531509
H	5.304615	0.995646	-0.407165
H	4.488238	1.859170	0.876035
H	6.423667	-0.483976	1.292481
H	6.794170	1.212921	1.575949
H	5.609138	0.391199	2.584803
H	-2.743329	2.740579	-1.342495
H	-3.954930	2.245019	0.922380

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	1.713313
S1	N3	1.696267
O2	C12	1.224756
N3	C9	1.452167
N3	C12	1.372649
C4	H15	1.092313
C4	C6	1.527433
C4	H16	1.096114
C4	C5	1.525041
C5	C7	1.525080
C5	H17	1.095345
C5	H18	1.093169
C6	C8	1.524746
C6	H20	1.094745
C6	H19	1.095804
C7	H22	1.093886
C7	H21	1.094362
C7	C9	1.524519
C8	H24	1.094679
C8	H23	1.096047
C8	C10	1.524201
C9	H26	1.088627
C9	H25	1.092217
C10	C11	1.521218
C10	H28	1.094606
C10	H27	1.094630
C11	H31	1.091876
C11	H30	1.091143
C11	H29	1.091927
C12	C13	1.456482
C13	C14	1.341194
C13	H32	1.079195
C14	H33	1.080061

Solvation input


CPCM Dielectric	-0.01948519Eh
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	-958.86422020	Eh
Nuclear Repulsion	1010.53481671	Eh
Electronic Energy	-1969.39903690	Eh
One Electron Energy	-3315.76405962	Eh
Two Electron Energy	1346.36502271	Eh
Potential Energy	-1914.37602085	Eh
Kinetic Energy	955.51180065	Eh
Virial Ratio	2.00350851
Dispersion correction	-0.013380586	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.87195	-33.76276	-0.89082
y	-3.16825	2.91386	-0.25439
z	5.44961	-3.60964	1.83997
μ [Debye]			5.23619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8642202	Eh
Final Single Point Energy	-958.87760078
CPCM Dielectric	-0.01948519	Eh
Nuclear Repulsion	1010.53481671	Eh
Dispersion correction	-0.013380586	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License