octhilinone_CONF169_octanol

Title:	octhilinone_CONF169_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380245
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_CONF169_octanol
S	-2.963973	-0.200103	0.991635
O	-1.973502	0.990891	-2.437837
N	-2.272717	-0.269831	-0.553860
C	1.879058	-1.379277	0.942503
C	0.373341	-1.289378	0.706097
C	2.675790	-0.193817	0.409024
C	-0.025466	-1.334983	-0.763730
C	4.155326	-0.267171	0.766452
C	-1.525789	-1.436034	-0.998813
C	4.963889	0.913526	0.243337
C	6.438509	0.831968	0.607166
C	-2.422216	0.868270	-1.303842
C	-3.180589	1.839028	-0.528615
C	-3.518395	1.391474	0.691279
H	2.262100	-2.305871	0.500763
H	2.054306	-1.464576	2.019705
H	-0.002328	-0.372540	1.170899
H	-0.111769	-2.119287	1.231046
H	2.251544	0.734353	0.808667
H	2.574782	-0.129550	-0.678997
H	0.428064	-2.212617	-1.235315
H	0.359514	-0.465227	-1.300957
H	4.578704	-1.198088	0.372678
H	4.262952	-0.323670	1.855525
H	-1.936066	-2.314921	-0.497281
H	-1.732019	-1.561377	-2.062099
H	4.859873	0.971128	-0.844704
H	4.542667	1.843966	0.637099
H	6.901043	-0.068018	0.196665
H	6.994061	1.689033	0.222987
H	6.581168	0.808591	1.689571
H	-3.433735	2.814435	-0.915091
H	-4.075146	1.913364	1.455961

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	1.694477
S1	C14	1.711933
O2	C12	1.225694
N3	C12	1.371166
N3	C9	1.454618
C4	H16	1.094693
C4	C6	1.524696
C4	H15	1.095642
C4	C5	1.526811
C5	H17	1.094422
C5	H18	1.095286
C5	C7	1.523653
C6	C8	1.523864
C6	H20	1.094588
C6	H19	1.095992
C7	H21	1.094680
C7	H22	1.092382
C7	C9	1.521987
C8	H24	1.095836
C8	H23	1.095862
C8	C10	1.523637
C9	H25	1.091927
C9	H26	1.090330
C10	C11	1.521028
C10	H27	1.094518
C10	H28	1.094621
C11	H29	1.091981
C11	H31	1.092016
C11	H30	1.091234
C12	C13	1.455499
C13	C14	1.342594
C13	H32	1.079289
C14	H33	1.080314

Solvation input


CPCM Dielectric	-0.02075222Eh
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	-958.86516745	Eh
Nuclear Repulsion	989.97397176	Eh
Electronic Energy	-1948.83913921	Eh
One Electron Energy	-3274.43084441	Eh
Two Electron Energy	1325.59170520	Eh
Potential Energy	-1914.37439689	Eh
Kinetic Energy	955.50922944	Eh
Virial Ratio	2.00351220
Dispersion correction	-0.012424319	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.33671	-35.79925	-0.46254
y	-3.60879	3.00745	-0.60134
z	4.36061	-2.40209	1.95852
μ [Debye]			5.33860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86516745	Eh
Final Single Point Energy	-958.87759177
CPCM Dielectric	-0.02075222	Eh
Nuclear Repulsion	989.97397176	Eh
Dispersion correction	-0.012424319	Eh

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