eptc_CONF18_octanol

Title:	eptc_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/259346
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H19NOS
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

31
eptc_CONF18_octanol
S	-1.472741	-0.161248	1.071839
O	-0.750320	1.286422	-1.005828
N	0.874870	-0.055047	-0.162534
C	1.911782	0.525367	-1.010856
C	1.282532	-1.109041	0.757271
C	2.797135	1.522034	-0.270809
C	0.889239	-2.512538	0.311859
C	-0.369746	0.453235	-0.202675
C	2.047591	2.704078	0.322880
C	1.470239	-2.920977	-1.032397
C	-3.021776	0.647087	0.588628
C	-3.755258	-0.066251	-0.528589
H	1.443206	1.000984	-1.870253
H	2.524419	-0.288923	-1.400640
H	0.900192	-0.907600	1.761178
H	2.368462	-1.050839	0.846356
H	3.354357	1.007506	0.517639
H	3.546504	1.878463	-0.982809
H	1.233411	-3.203554	1.085994
H	-0.198646	-2.602459	0.285854
H	1.340987	2.391069	1.093629
H	2.741316	3.403832	0.791255
H	1.490756	3.253491	-0.437731
H	1.190337	-3.946588	-1.276843
H	1.105435	-2.288308	-1.843067
H	2.561029	-2.871717	-1.032888
H	-3.619432	0.649211	1.501749
H	-2.815373	1.687142	0.341440
H	-4.006837	-1.089069	-0.248251
H	-4.687086	0.456785	-0.752464
H	-3.165977	-0.099591	-1.443875

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	1.812845
S1	C8	1.794038
O2	C8	1.218233
N3	C4	1.460040
N3	C5	1.457097
N3	C8	1.345002
C4	C6	1.524751
C4	H14	1.091020
C4	H13	1.088273
C5	C7	1.524098
C5	H15	1.092974
C5	H16	1.091131
C6	C9	1.520365
C6	H17	1.094023
C6	H18	1.093407
C7	C10	1.520331
C7	H19	1.093271
C7	H20	1.091905
C9	H21	1.091475
C9	H23	1.091077
C9	H22	1.091002
C10	H26	1.091902
C10	H25	1.091118
C10	H24	1.090861
C11	C12	1.514933
C11	H27	1.091324
C11	H28	1.088769
C12	H30	1.091783
C12	H29	1.089972
C12	H31	1.089088

Solvation input


CPCM Dielectric	-0.01561431Eh
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	-882.67457856	Eh
Nuclear Repulsion	885.24823015	Eh
Electronic Energy	-1767.92280871	Eh
One Electron Energy	-2964.65000416	Eh
Two Electron Energy	1196.72719545	Eh
Potential Energy	-1762.32355823	Eh
Kinetic Energy	879.64897967	Eh
Virial Ratio	2.00343955
Dispersion correction	-0.013090052	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.94286	-6.06816	0.87470
y	-2.70839	1.81678	-0.89162
z	-2.93223	3.50621	0.57398
μ [Debye]			3.49396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67457856	Eh
CPCM Dielectric	-0.01561431	Eh
Nuclear Repulsion	885.24823015	Eh
Dispersion correction	-0.013090052	Eh

Report data

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