eptc_CONF44_octanol

Title:	eptc_CONF44_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368165
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

31
eptc_CONF44_octanol
S	-1.778993	-0.670947	0.278001
O	-0.643889	1.697585	0.281924
N	0.782156	-0.013075	0.661524
C	1.903138	0.914749	0.775321
C	1.069168	-1.430335	0.813976
C	2.427910	1.455943	-0.549734
C	1.811578	-2.046206	-0.365030
C	-0.432840	0.503317	0.406781
C	3.560792	2.444945	-0.320997
C	1.052837	-1.990318	-1.680303
C	-3.157638	0.458079	-0.075847
C	-4.427044	-0.361589	-0.218873
H	2.703152	0.382709	1.293049
H	1.616475	1.745302	1.424797
H	0.144279	-1.979005	0.996329
H	1.664236	-1.551150	1.722148
H	2.778082	0.630969	-1.174705
H	1.621300	1.944479	-1.099164
H	2.787884	-1.566511	-0.475404
H	2.019888	-3.086941	-0.103151
H	4.403300	1.979201	0.194332
H	3.933942	2.842539	-1.265344
H	3.232920	3.292826	0.283808
H	0.108769	-2.533689	-1.621447
H	0.825531	-0.965593	-1.978886
H	1.640167	-2.438183	-2.483164
H	-3.255006	1.176994	0.736535
H	-2.948157	1.004224	-0.994587
H	-4.666425	-0.905568	0.695246
H	-5.262601	0.305010	-0.434121
H	-4.360395	-1.080351	-1.035967

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	1.816747
S1	C8	1.790980
O2	C8	1.219183
N3	C5	1.454044
N3	C8	1.344533
N3	C4	1.459592
C4	H14	1.092618
C4	C6	1.524483
C4	H13	1.091390
C5	C7	1.523327
C5	H16	1.092464
C5	H15	1.090739
C6	C9	1.521140
C6	H18	1.091403
C6	H17	1.092608
C7	H20	1.093208
C7	H19	1.093372
C7	C10	1.519459
C9	H23	1.091875
C9	H21	1.091925
C9	H22	1.090465
C10	H25	1.091275
C10	H24	1.090862
C10	H26	1.090929
C11	C12	1.517796
C11	H28	1.089146
C11	H27	1.089167
C12	H30	1.090340
C12	H31	1.090277
C12	H29	1.090335

Solvation input


CPCM Dielectric	-0.01614226Eh
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	-882.67493860	Eh
Nuclear Repulsion	871.80141710	Eh
Electronic Energy	-1754.47635570	Eh
One Electron Energy	-2937.67380286	Eh
Two Electron Energy	1183.19744716	Eh
Potential Energy	-1762.31484566	Eh
Kinetic Energy	879.63990706	Eh
Virial Ratio	2.00345031
Dispersion correction	-0.012576606	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.62711	-7.90147	0.72564
y	-1.08879	-0.04518	-1.13397
z	-5.24864	5.32974	0.08111
μ [Debye]			3.42815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.6749386	Eh
Final Single Point Energy	-882.68751521
CPCM Dielectric	-0.01614226	Eh
Nuclear Repulsion	871.8014171	Eh
Dispersion correction	-0.012576606	Eh

Report data

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