octhilinone_CONF459_octanol

Title:	octhilinone_CONF459_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380173
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_CONF459_octanol
S	-2.816487	-0.213395	0.955503
O	-1.005227	0.944851	-2.137551
N	-2.008020	-0.344672	-0.527845
C	0.981525	-0.641650	0.876163
C	0.802626	-1.574770	-0.320707
C	2.176357	0.299523	0.755322
C	-0.519143	-2.348522	-0.326852
C	3.527352	-0.403862	0.668691
C	-1.665144	-1.654597	-1.052272
C	4.721084	0.544010	0.756464
C	4.811285	1.536499	-0.394359
C	-1.610105	0.849945	-1.077144
C	-2.035970	1.928001	-0.195064
C	-2.672042	1.493317	0.903253
H	1.081322	-1.245910	1.784814
H	0.084511	-0.035213	1.023463
H	1.624843	-2.294111	-0.328950
H	0.896922	-1.005741	-1.251048
H	2.183093	0.969037	1.622226
H	2.029438	0.940692	-0.119763
H	-0.816326	-2.596669	0.697240
H	-0.385764	-3.307072	-0.834416
H	3.596187	-0.976573	-0.261937
H	3.598202	-1.136154	1.480331
H	-2.558586	-2.282182	-1.033221
H	-1.409807	-1.506588	-2.101263
H	4.679766	1.089431	1.704847
H	5.640604	-0.047236	0.788689
H	5.711342	2.148659	-0.316372
H	4.847402	1.023657	-1.358104
H	3.960325	2.218845	-0.417896
H	-1.842536	2.965379	-0.421930
H	-3.085886	2.085835	1.706225

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	1.713610
S1	N3	1.694454
O2	C12	1.224478
N3	C9	1.452064
N3	C12	1.373745
C4	H15	1.095781
C4	C6	1.525789
C4	C5	1.528141
C4	H16	1.092748
C5	H18	1.094632
C5	C7	1.531602
C5	H17	1.092502
C6	C8	1.525596
C6	H19	1.095362
C6	H20	1.094740
C7	H21	1.094833
C7	H22	1.092808
C7	C9	1.523511
C8	C10	1.526814
C8	H23	1.094899
C8	H24	1.095459
C9	H26	1.089718
C9	H25	1.092000
C10	H27	1.094816
C10	C11	1.522355
C10	H28	1.093676
C11	H29	1.091295
C11	H30	1.092298
C11	H31	1.091001
C12	C13	1.456582
C13	C14	1.341580
C13	H32	1.079369
C14	H33	1.080328

Solvation input


CPCM Dielectric	-0.01987734Eh
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	-958.86092479	Eh
Nuclear Repulsion	1037.42529145	Eh
Electronic Energy	-1996.28621624	Eh
One Electron Energy	-3369.59713441	Eh
Two Electron Energy	1373.31091816	Eh
Potential Energy	-1914.36809828	Eh
Kinetic Energy	955.50717349	Eh
Virial Ratio	2.00350992
Dispersion correction	-0.014554992	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.22355	-29.07452	-0.85097
y	-2.85271	2.21887	-0.63384
z	2.27564	-0.48546	1.79017
μ [Debye]			5.28952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86092479	Eh
Final Single Point Energy	-958.87547978
CPCM Dielectric	-0.01987734	Eh
Nuclear Repulsion	1037.42529145	Eh
Dispersion correction	-0.014554992	Eh

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