octhilinone_CONF79_octanol

Title:	octhilinone_CONF79_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380130
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_CONF79_octanol
S	-1.197556	0.798144	0.890661
O	-3.367971	-0.247709	-1.999225
N	-1.932012	-0.249367	-0.219618
C	1.426360	-1.831507	0.455529
C	0.840631	-1.442102	-0.898114
C	2.847887	-1.328282	0.691294
C	-0.522199	-2.063182	-1.188255
C	2.974415	0.188503	0.777479
C	-1.638511	-1.673829	-0.228439
C	4.382979	0.649393	1.132409
C	4.509051	2.162971	1.212347
C	-2.764674	0.360694	-1.122640
C	-2.790929	1.787940	-0.840167
C	-2.006532	2.135214	0.192332
H	1.418122	-2.923372	0.539772
H	0.789957	-1.467825	1.270029
H	1.531262	-1.763019	-1.684376
H	0.776999	-0.354371	-0.991390
H	3.503318	-1.705460	-0.101625
H	3.221194	-1.765821	1.622965
H	-0.441520	-3.154147	-1.157483
H	-0.830970	-1.809427	-2.205371
H	2.271969	0.567296	1.528634
H	2.677382	0.647055	-0.170929
H	-1.414335	-1.983636	0.793068
H	-2.558967	-2.188240	-0.505732
H	4.678079	0.207892	2.089689
H	5.090141	0.263667	0.391165
H	3.839735	2.579018	1.968397
H	5.524089	2.468613	1.471359
H	4.258650	2.633899	0.259497
H	-3.387311	2.478779	-1.416472
H	-1.847133	3.122925	0.599859

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	1.693938
S1	C14	1.711684
O2	C12	1.225774
N3	C12	1.371477
N3	C9	1.454411
C4	C5	1.525472
C4	C6	1.526289
C4	H15	1.095141
C4	H16	1.095757
C5	H17	1.094608
C5	H18	1.093576
C5	C7	1.525525
C6	H20	1.094902
C6	C8	1.524491
C6	H19	1.095707
C7	H21	1.094377
C7	H22	1.092820
C7	C9	1.522825
C8	H24	1.094521
C8	C10	1.523958
C8	H23	1.095969
C9	H26	1.090298
C9	H25	1.090739
C10	H28	1.094671
C10	C11	1.520922
C10	H27	1.094711
C11	H29	1.092104
C11	H30	1.091241
C11	H31	1.091969
C12	C13	1.455167
C13	C14	1.342361
C13	H32	1.079378
C14	H33	1.080305

Solvation input


CPCM Dielectric	-0.02079686Eh
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	-958.86400654	Eh
Nuclear Repulsion	1027.80669751	Eh
Electronic Energy	-1986.67070405	Eh
One Electron Energy	-3349.82226276	Eh
Two Electron Energy	1363.15155872	Eh
Potential Energy	-1914.37501590	Eh
Kinetic Energy	955.51100936	Eh
Virial Ratio	2.00350911
Dispersion correction	-0.013785766	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.51166	-26.15629	1.35536
y	-4.02583	4.60295	0.57712
z	3.97562	-2.42777	1.54784
μ [Debye]			5.43130

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86400654	Eh
Final Single Point Energy	-958.8777923
CPCM Dielectric	-0.02079686	Eh
Nuclear Repulsion	1027.80669751	Eh
Dispersion correction	-0.013785766	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License