octhilinone_CONF316_octanol

Title:	octhilinone_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380205
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_CONF316_octanol
S	-1.409597	0.833495	-1.567749
O	-2.041495	0.010267	2.048939
N	-1.707262	-0.134335	-0.208267
C	2.149393	-2.218931	-0.222688
C	0.770639	-1.907730	-0.799613
C	2.502184	-1.442131	1.048528
C	-0.388855	-2.209532	0.143763
C	2.262833	0.064671	0.982351
C	-1.709991	-1.588488	-0.291439
C	3.029370	0.791429	-0.115639
C	2.749833	2.287209	-0.118295
C	-1.829457	0.554769	0.972027
C	-1.672454	1.975928	0.699692
C	-1.445361	2.242621	-0.596137
H	2.896206	-2.015275	-0.995240
H	2.227472	-3.289939	-0.011132
H	0.633649	-2.475668	-1.724760
H	0.749629	-0.856295	-1.097531
H	3.554080	-1.628822	1.286519
H	1.936559	-1.844040	1.893948
H	-0.169030	-1.873718	1.159175
H	-0.537153	-3.290994	0.210449
H	2.533838	0.499931	1.949559
H	1.192644	0.267681	0.863232
H	-2.525325	-1.949670	0.336028
H	-1.957349	-1.871168	-1.316178
H	4.102550	0.616149	0.010092
H	2.768913	0.380032	-1.095133
H	3.037338	2.748851	0.828562
H	3.295738	2.798583	-0.912538
H	1.686358	2.487383	-0.269776
H	-1.733535	2.722223	1.476991
H	-1.298419	3.209208	-1.055694

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	1.695137
S1	C14	1.712000
O2	C12	1.225227
N3	C12	1.372184
N3	C9	1.456532
C4	C5	1.526647
C4	H16	1.094491
C4	H15	1.093637
C4	C6	1.530970
C5	C7	1.524949
C5	H17	1.094174
C5	H18	1.093029
C6	C8	1.527128
C6	H19	1.094522
C6	H20	1.093708
C7	H22	1.093618
C7	H21	1.091859
C7	C9	1.523318
C8	H24	1.095768
C8	C10	1.523594
C8	H23	1.094708
C9	H26	1.091414
C9	H25	1.090384
C10	H28	1.093844
C10	H27	1.094645
C10	C11	1.521679
C11	H30	1.091026
C11	H31	1.092701
C11	H29	1.091930
C12	C13	1.455510
C13	H32	1.079296
C13	C14	1.342337
C14	H33	1.080312

Solvation input


CPCM Dielectric	-0.02041040Eh
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	-958.86177746	Eh
Nuclear Repulsion	1074.99636390	Eh
Electronic Energy	-2033.85814136	Eh
One Electron Energy	-3444.49448965	Eh
Two Electron Energy	1410.63634829	Eh
Potential Energy	-1914.36840098	Eh
Kinetic Energy	955.50662352	Eh
Virial Ratio	2.00351139
Dispersion correction	-0.016489598	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.18674	-20.64594	0.54080
y	-5.24043	5.66957	0.42915
z	1.38250	-3.34934	-1.96684
μ [Debye]			5.29836

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86177746	Eh
Final Single Point Energy	-958.87826706
CPCM Dielectric	-0.0204104	Eh
Nuclear Repulsion	1074.9963639	Eh
Dispersion correction	-0.016489598	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License