octhilinone_CONF413_octanol

Title:	octhilinone_CONF413_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380180
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_CONF413_octanol
S	-2.897889	0.546355	1.074404
O	-2.477772	-0.205192	-2.588006
N	-2.202844	0.608255	-0.469243
C	1.843303	-0.942165	0.753709
C	0.599156	-0.058694	0.710646
C	3.149547	-0.224933	0.431537
C	0.282012	0.497976	-0.671783
C	4.364928	-1.131181	0.597296
C	-0.977950	1.350596	-0.725860
C	5.690327	-0.492917	0.191284
C	6.093676	0.700965	1.044558
C	-2.851060	-0.134102	-1.422588
C	-4.004251	-0.774884	-0.808575
C	-4.130250	-0.492545	0.497759
H	1.710743	-1.784421	0.065760
H	1.919962	-1.381184	1.753655
H	0.716410	0.770742	1.417504
H	-0.247618	-0.648802	1.072458
H	3.243675	0.652379	1.080050
H	3.128642	0.155537	-0.595144
H	0.196878	-0.317227	-1.396150
H	1.101926	1.131882	-1.020021
H	4.213560	-2.037258	0.001260
H	4.428847	-1.464343	1.639537
H	-1.080514	1.808272	-1.710142
H	-0.918343	2.171101	-0.008130
H	6.477077	-1.250688	0.247336
H	5.639945	-0.190242	-0.859685
H	5.393111	1.532006	0.949568
H	6.144296	0.433306	2.102485
H	7.076920	1.076464	0.756123
H	-4.675869	-1.410013	-1.365844
H	-4.893196	-0.840740	1.178690

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	1.694038
S1	C14	1.711884
O2	C12	1.225805
N3	C9	1.455090
N3	C12	1.371184
C4	C6	1.524628
C4	H16	1.094763
C4	H15	1.095555
C4	C5	1.526525
C5	H17	1.096066
C5	C7	1.523670
C5	H18	1.093692
C6	H20	1.095111
C6	H19	1.095037
C6	C8	1.525094
C7	H22	1.093328
C7	C9	1.522297
C7	H21	1.093852
C8	H24	1.096061
C8	C10	1.526076
C8	H23	1.095056
C9	H25	1.090320
C9	H26	1.091750
C10	H27	1.093771
C10	H28	1.094845
C10	C11	1.521881
C11	H29	1.091074
C11	H30	1.092435
C11	H31	1.091313
C12	C13	1.455151
C13	C14	1.342423
C13	H32	1.079356
C14	H33	1.080275

Solvation input


CPCM Dielectric	-0.02074166Eh
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	-958.86414736	Eh
Nuclear Repulsion	986.38650278	Eh
Electronic Energy	-1945.25065014	Eh
One Electron Energy	-3267.17954834	Eh
Two Electron Energy	1321.92889820	Eh
Potential Energy	-1914.37163207	Eh
Kinetic Energy	955.50748472	Eh
Virial Ratio	2.00351296
Dispersion correction	-0.012598909	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.38917	-37.54932	-0.16016
y	-1.56918	1.85491	0.28574
z	4.99251	-2.93376	2.05875
μ [Debye]			5.29874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86414736	Eh
Final Single Point Energy	-958.87674627
CPCM Dielectric	-0.02074166	Eh
Nuclear Repulsion	986.38650278	Eh
Dispersion correction	-0.012598909	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License