octhilinone_CONF211_octanol

Title:	octhilinone_CONF211_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380226
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_CONF211_octanol
S	-2.634585	-0.140225	-1.675471
O	-2.506749	0.931405	1.934179
N	-2.334150	-0.269113	-0.011119
C	2.091622	-0.537140	-0.063584
C	0.665887	-0.401774	0.459510
C	2.988325	0.619596	0.362634
C	-0.219088	-1.572552	0.055468
C	4.368575	0.617989	-0.291178
C	-1.665435	-1.446353	0.514028
C	5.230595	-0.611624	-0.012908
C	5.544700	-0.826420	1.460643
C	-2.672656	0.839478	0.724366
C	-3.242945	1.833858	-0.174836
C	-3.271292	1.435412	-1.455244
H	2.068210	-0.593437	-1.157845
H	2.514523	-1.486610	0.280285
H	0.240111	0.534745	0.085071
H	0.678935	-0.316616	1.551038
H	3.086523	0.620899	1.452878
H	2.493081	1.562714	0.109706
H	0.173114	-2.499196	0.483630
H	-0.186302	-1.707660	-1.030729
H	4.912645	1.509659	0.037164
H	4.244811	0.723067	-1.373954
H	-1.719488	-1.370648	1.599756
H	-2.233579	-2.333703	0.227348
H	4.751088	-1.507241	-0.418273
H	6.169087	-0.504046	-0.564234
H	6.232055	-1.662676	1.598244
H	6.013475	0.057217	1.899328
H	4.650180	-1.046976	2.045136
H	-3.595229	2.791721	0.175968
H	-3.639924	1.983670	-2.309770

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	1.713630
S1	N3	1.696155
O2	C12	1.224591
N3	C9	1.452189
N3	C12	1.372770
C4	H16	1.094799
C4	H15	1.095958
C4	C6	1.524394
C4	C5	1.524687
C5	H18	1.094923
C5	C7	1.522219
C5	H17	1.094787
C6	H20	1.094856
C6	H19	1.094658
C6	C8	1.527273
C7	H22	1.095058
C7	C9	1.522538
C7	H21	1.093533
C8	H23	1.094941
C8	H24	1.094880
C8	C10	1.527240
C9	H25	1.089706
C9	H26	1.091954
C10	H28	1.093755
C10	H27	1.093790
C10	C11	1.521891
C11	H29	1.091199
C11	H31	1.091074
C11	H30	1.092249
C12	C13	1.456910
C13	C14	1.341271
C13	H32	1.079198
C14	H33	1.080135

Solvation input


CPCM Dielectric	-0.02079676Eh
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	-958.86486441	Eh
Nuclear Repulsion	997.58629287	Eh
Electronic Energy	-1956.45115728	Eh
One Electron Energy	-3289.67875428	Eh
Two Electron Energy	1333.22759700	Eh
Potential Energy	-1914.37451143	Eh
Kinetic Energy	955.50964702	Eh
Virial Ratio	2.00351144
Dispersion correction	-0.012970237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.78407	-34.71883	0.06524
y	-4.96750	4.44487	-0.52263
z	4.41382	-6.46464	-2.05082
μ [Debye]			5.38193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86486441	Eh
Final Single Point Energy	-958.87783465
CPCM Dielectric	-0.02079676	Eh
Nuclear Repulsion	997.58629287	Eh
Dispersion correction	-0.012970237	Eh

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