eptc_CONF24_octanol

Title:	eptc_CONF24_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259339
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF24_octanol
S	-1.729891	-0.859552	0.495756
O	-0.890733	1.638699	0.557560
N	0.752277	0.080849	0.617174
C	1.784330	1.107493	0.715459
C	1.165069	-1.309824	0.498032
C	2.289410	1.631632	-0.622739
C	1.268146	-1.826987	-0.932078
C	-0.532384	0.474639	0.548156
C	3.334401	2.718357	-0.425814
C	1.647569	-3.298552	-0.959037
C	-3.272123	0.082794	0.345081
C	-3.562347	0.567682	-1.060786
H	2.614630	0.677063	1.278014
H	1.402200	1.934179	1.314494
H	0.490199	-1.945110	1.078681
H	2.135123	-1.398312	0.989561
H	2.718155	0.812279	-1.202950
H	1.450937	2.022519	-1.203733
H	0.315989	-1.680746	-1.447160
H	2.012439	-1.244618	-1.479094
H	3.727766	3.064865	-1.382056
H	2.919262	3.584563	0.091762
H	4.179827	2.356915	0.162533
H	0.903918	-3.912090	-0.446791
H	1.725803	-3.665742	-1.982685
H	2.610081	-3.473845	-0.474391
H	-4.042243	-0.616722	0.674798
H	-3.259948	0.900480	1.064269
H	-3.628524	-0.264724	-1.761154
H	-4.517445	1.096133	-1.080082
H	-2.796881	1.254150	-1.419553

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	1.813615
S1	C8	1.793554
O2	C8	1.218006
N3	C4	1.459038
N3	C5	1.455529
N3	C8	1.345432
C4	C6	1.523352
C4	H13	1.091392
C4	H14	1.090081
C5	C7	1.524237
C5	H15	1.093705
C5	H16	1.091071
C6	C9	1.520446
C6	H18	1.092421
C6	H17	1.091699
C7	C10	1.519932
C7	H19	1.092382
C7	H20	1.091949
C9	H23	1.091576
C9	H22	1.091118
C9	H21	1.090506
C10	H26	1.091805
C10	H24	1.091715
C10	H25	1.090323
C11	C12	1.515193
C11	H27	1.091385
C11	H28	1.089032
C12	H30	1.091717
C12	H29	1.089860
C12	H31	1.088986

Solvation input


CPCM Dielectric	-0.01575709Eh
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	-882.67580724	Eh
Nuclear Repulsion	866.57283887	Eh
Electronic Energy	-1749.24864611	Eh
One Electron Energy	-2927.19055680	Eh
Two Electron Energy	1177.94191069	Eh
Potential Energy	-1762.32489383	Eh
Kinetic Energy	879.64908660	Eh
Virial Ratio	2.00344083
Dispersion correction	-0.011977663	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.19431	-9.32813	0.86617
y	-0.51797	-0.48575	-1.00373
z	-7.10436	6.90481	-0.19954
μ [Debye]			3.40785

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67580724	Eh
CPCM Dielectric	-0.01575709	Eh
Nuclear Repulsion	866.57283887	Eh
Dispersion correction	-0.011977663	Eh

Report data

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