octhilinone_CONF46_octanol

Title:	octhilinone_CONF46_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380172
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_CONF46_octanol
S	-3.121527	-0.061534	0.940757
O	-1.421259	0.657064	-2.342961
N	-2.144798	-0.350604	-0.412793
C	1.545175	-0.634670	-0.572363
C	0.671767	-0.786704	0.668962
C	2.716714	0.328162	-0.390281
C	-0.410938	-1.853285	0.548609
C	3.821594	-0.186124	0.525853
C	-1.444684	-1.615399	-0.545300
C	5.001753	0.772107	0.632359
C	6.130257	0.232505	1.497835
C	-2.076056	0.689558	-1.307785
C	-2.900909	1.781807	-0.811712
C	-3.500033	1.504653	0.355759
H	0.934842	-0.281402	-1.406889
H	1.929189	-1.616800	-0.872247
H	0.218700	0.179652	0.915371
H	1.293244	-1.047198	1.529819
H	2.343118	1.287765	-0.014787
H	3.151123	0.541485	-1.372162
H	-0.918767	-1.964548	1.511919
H	0.048177	-2.825239	0.345852
H	4.175124	-1.153628	0.150925
H	3.427247	-0.378042	1.529003
H	-2.173706	-2.428823	-0.549961
H	-0.982643	-1.606488	-1.531125
H	5.384402	0.988342	-0.370229
H	4.657075	1.729333	1.036219
H	6.960822	0.937653	1.560587
H	5.792461	0.034131	2.517214
H	6.526450	-0.703082	1.097085
H	-3.005847	2.711253	-1.350822
H	-4.160832	2.138659	0.929111

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	1.714185
S1	N3	1.694007
O2	C12	1.225318
N3	C9	1.451697
N3	C12	1.373926
C4	H15	1.092583
C4	H16	1.096347
C4	C6	1.527319
C4	C5	1.525399
C5	C7	1.524575
C5	H17	1.095368
C5	H18	1.093236
C6	H19	1.096087
C6	H20	1.094673
C6	C8	1.524648
C7	H22	1.093888
C7	H21	1.094640
C7	C9	1.523764
C8	H23	1.096184
C8	H24	1.094830
C8	C10	1.523918
C9	H26	1.088766
C9	H25	1.092316
C10	C11	1.521098
C10	H28	1.094617
C10	H27	1.094697
C11	H29	1.091334
C11	H31	1.092196
C11	H30	1.092059
C12	C13	1.455843
C13	C14	1.341176
C13	H32	1.079593
C14	H33	1.080440

Solvation input


CPCM Dielectric	-0.01969805Eh
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	-958.86442881	Eh
Nuclear Repulsion	1006.31930895	Eh
Electronic Energy	-1965.18373776	Eh
One Electron Energy	-3307.31365023	Eh
Two Electron Energy	1342.12991247	Eh
Potential Energy	-1914.37155460	Eh
Kinetic Energy	955.50712579	Eh
Virial Ratio	2.00351363
Dispersion correction	-0.013225367	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	33.64146	-34.52901	-0.88755
y	-3.47904	3.15911	-0.31993
z	5.25585	-3.41814	1.83771
μ [Debye]			5.25069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86442881	Eh
Final Single Point Energy	-958.87765418
CPCM Dielectric	-0.01969805	Eh
Nuclear Repulsion	1006.31930895	Eh
Dispersion correction	-0.013225367	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License