octhilinone_CONF70_octanol

Title:	octhilinone_CONF70_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380138
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_CONF70_octanol
S	-2.555687	0.392235	1.130611
O	-2.986384	-0.057450	-2.579954
N	-2.439636	-0.363500	-0.380912
C	2.063860	-0.795010	-0.260807
C	0.590031	-0.838058	0.123660
C	2.934499	-0.146477	0.808640
C	-0.284398	-1.489753	-0.939162
C	4.411414	-0.096181	0.439758
C	-1.747688	-1.632480	-0.546148
C	5.279503	0.550050	1.512491
C	6.752730	0.594277	1.137130
C	-2.991248	0.340561	-1.420667
C	-3.554532	1.576334	-0.898044
C	-3.384899	1.714006	0.426457
H	2.177515	-0.249345	-1.203863
H	2.421019	-1.812584	-0.453568
H	0.247402	0.183109	0.317356
H	0.479850	-1.383291	1.067999
H	2.814986	-0.691973	1.751399
H	2.573687	0.870211	1.000360
H	0.087007	-2.497260	-1.150077
H	-0.215799	-0.935150	-1.879151
H	4.532666	0.451235	-0.501664
H	4.772889	-1.112485	0.246799
H	-1.843153	-2.197489	0.383204
H	-2.289301	-2.195244	-1.306739
H	4.921931	1.566545	1.705279
H	5.159711	0.004252	2.453782
H	7.352646	1.061074	1.920120
H	7.152257	-0.408833	0.973553
H	6.912897	1.163765	0.219207
H	-4.052363	2.295728	-1.530254
H	-3.704845	2.533950	1.052825

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	1.711871
S1	N3	1.693902
O2	C12	1.225717
N3	C9	1.454787
N3	C12	1.371520
C4	C5	1.523758
C4	H16	1.095526
C4	H15	1.095455
C4	C6	1.523917
C5	H18	1.095990
C5	C7	1.522801
C5	H17	1.094392
C6	C8	1.523116
C6	H19	1.095739
C6	H20	1.095717
C7	C9	1.521857
C7	H22	1.093558
C7	H21	1.094302
C8	H24	1.095797
C8	H23	1.095738
C8	C10	1.523794
C9	H25	1.091808
C9	H26	1.090205
C10	H28	1.094657
C10	C11	1.520937
C10	H27	1.094663
C11	H29	1.091271
C11	H31	1.092041
C11	H30	1.092066
C12	C13	1.455183
C13	H32	1.079376
C13	C14	1.342398
C14	H33	1.080283

Solvation input


CPCM Dielectric	-0.02090998Eh
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	-958.86651382	Eh
Nuclear Repulsion	978.16418614	Eh
Electronic Energy	-1937.03069996	Eh
One Electron Energy	-3250.69852885	Eh
Two Electron Energy	1313.66782889	Eh
Potential Energy	-1914.37880156	Eh
Kinetic Energy	955.51228774	Eh
Virial Ratio	2.00351040
Dispersion correction	-0.012035973	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.33648	-37.00134	0.33514
y	-3.20312	3.52691	0.32380
z	4.73495	-2.66161	2.07334
μ [Debye]			5.40148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86651382	Eh
Final Single Point Energy	-958.87854979
CPCM Dielectric	-0.02090998	Eh
Nuclear Repulsion	978.16418614	Eh
Dispersion correction	-0.012035973	Eh

Report data

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