eptc_CONF42_octanol

Title:	eptc_CONF42_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259321
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF42_octanol
S	-1.445376	0.871281	-0.302710
O	-1.085052	-1.230315	1.238963
N	0.796846	-0.441274	0.259522
C	1.472921	0.576097	-0.528702
C	1.614940	-1.462591	0.907683
C	1.915989	1.779679	0.292552
C	1.549507	-2.824259	0.227332
C	-0.522483	-0.427975	0.513847
C	2.633966	2.808794	-0.564723
C	2.033705	-2.819766	-1.213855
C	-3.127920	0.479223	0.256251
C	-4.092440	1.444783	-0.408094
H	0.836016	0.891391	-1.359080
H	2.340676	0.107887	-0.995734
H	1.325232	-1.554246	1.955620
H	2.643314	-1.097424	0.904180
H	1.045413	2.234920	0.771499
H	2.574457	1.441751	1.097821
H	2.161629	-3.511889	0.817400
H	0.528949	-3.209747	0.275466
H	3.524519	2.386920	-1.034969
H	1.988493	3.186124	-1.360456
H	2.952802	3.664608	0.031052
H	1.427936	-2.168059	-1.846080
H	3.071218	-2.487411	-1.288664
H	1.980862	-3.821291	-1.643280
H	-3.366453	-0.548244	-0.015052
H	-3.179028	0.568742	1.340473
H	-3.879454	2.481624	-0.146509
H	-4.072178	1.356422	-1.494641
H	-5.107811	1.224281	-0.077768

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	C11	1.815792
S1	C8	1.790688
O2	C8	1.219027
N3	C5	1.460301
N3	C4	1.453760
N3	C8	1.343684
C4	C6	1.522950
C4	H13	1.092971
C4	H14	1.091026
C5	C7	1.523581
C5	H16	1.091289
C5	H15	1.091102
C6	C9	1.519700
C6	H18	1.093725
C6	H17	1.092949
C7	C10	1.520358
C7	H19	1.093485
C7	H20	1.091997
C9	H22	1.091881
C9	H21	1.091876
C9	H23	1.090423
C10	H25	1.092012
C10	H24	1.091507
C10	H26	1.090986
C11	C12	1.517880
C11	H27	1.089124
C11	H28	1.089111
C12	H29	1.090334
C12	H30	1.090322
C12	H31	1.090282

Solvation input


CPCM Dielectric	-0.01633563Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-882.67580427	Eh
Nuclear Repulsion	865.73101149	Eh
Electronic Energy	-1748.40681576	Eh
One Electron Energy	-2925.46736510	Eh
Two Electron Energy	1177.06054934	Eh
Potential Energy	-1762.31967685	Eh
Kinetic Energy	879.64387258	Eh
Virial Ratio	2.00344677
Dispersion correction	-0.011935088	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.46115	-7.46280	0.99835
y	1.23038	-0.61931	0.61107
z	-4.11173	3.51065	-0.60109
μ [Debye]			3.34457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67580427	Eh
CPCM Dielectric	-0.01633563	Eh
Nuclear Repulsion	865.73101149	Eh
Dispersion correction	-0.011935088	Eh

Report data

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