eptc_CONF51_octanol

Title:	eptc_CONF51_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368160
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_CONF51_octanol
S	-1.518498	0.787207	-0.450283
O	-0.876989	-0.929787	1.435238
N	0.847277	-0.281473	0.117584
C	1.369824	0.578078	-0.936741
C	1.756894	-1.205989	0.790972
C	1.707275	1.993763	-0.480934
C	1.615592	-2.649701	0.320943
C	-0.439449	-0.271299	0.507245
C	2.770117	2.059287	0.604479
C	1.912609	-2.849012	-1.157249
C	-3.107659	0.455031	0.362886
C	-4.191810	1.232019	-0.362055
H	0.667557	0.609474	-1.773710
H	2.267051	0.098769	-1.329109
H	1.608214	-1.146326	1.869762
H	2.771418	-0.857109	0.599213
H	2.049561	2.542817	-1.362083
H	0.800568	2.499431	-0.141497
H	2.304040	-3.254503	0.917456
H	0.613013	-3.016190	0.550454
H	2.447679	1.565973	1.522629
H	3.702927	1.591417	0.283377
H	2.995706	3.095364	0.860550
H	2.929487	-2.539622	-1.407760
H	1.814130	-3.899520	-1.434453
H	1.225879	-2.285239	-1.791004
H	-3.313827	-0.613653	0.326665
H	-3.049537	0.759714	1.406943
H	-5.151919	1.041559	0.118247
H	-4.014864	2.307360	-0.330963
H	-4.279210	0.930711	-1.406162

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	1.815769
S1	C8	1.789313
O2	C8	1.219106
N3	C4	1.457218
N3	C8	1.344471
N3	C5	1.461364
C4	C6	1.525056
C4	H14	1.090278
C4	H13	1.093015
C5	H16	1.089838
C5	C7	1.524860
C5	H15	1.090621
C6	H17	1.093180
C6	C9	1.520542
C6	H18	1.092262
C7	H19	1.093423
C7	C10	1.520854
C7	H20	1.091858
C9	H22	1.091853
C9	H23	1.090834
C9	H21	1.091020
C10	H24	1.092025
C10	H25	1.090920
C10	H26	1.091368
C11	H27	1.088992
C11	H28	1.089158
C11	C12	1.518102
C12	H30	1.090245
C12	H31	1.090222
C12	H29	1.090309

Solvation input


CPCM Dielectric	-0.01614424Eh
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	-882.67414203	Eh
Nuclear Repulsion	874.84392016	Eh
Electronic Energy	-1757.51806219	Eh
One Electron Energy	-2943.73246975	Eh
Two Electron Energy	1186.21440756	Eh
Potential Energy	-1762.31880445	Eh
Kinetic Energy	879.64466243	Eh
Virial Ratio	2.00344398
Dispersion correction	-0.012537648	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.05866	-7.19490	0.86376
y	-0.37899	0.86101	0.48202
z	-2.65273	1.77405	-0.87868
μ [Debye]			3.36296

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67414203	Eh
Final Single Point Energy	-882.68667968
CPCM Dielectric	-0.01614424	Eh
Nuclear Repulsion	874.84392016	Eh
Dispersion correction	-0.012537648	Eh

Report data

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