eptc_CONF4_octanol

Title:	eptc_CONF4_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368167
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_CONF4_octanol
S	-1.256861	1.237688	-0.391503
O	-0.982340	-0.812591	1.230944
N	0.904107	-0.244535	0.112302
C	1.627150	0.601254	-0.823837
C	1.659904	-1.349541	0.692875
C	2.562949	1.604549	-0.157962
C	1.786017	-2.553337	-0.234424
C	-0.394013	-0.102176	0.435226
C	1.868228	2.620528	0.733476
C	0.461667	-3.176535	-0.646347
C	-2.948198	0.942384	0.193305
C	-3.656848	-0.193440	-0.515428
H	0.926163	1.120944	-1.478415
H	2.206280	-0.049249	-1.483563
H	1.195496	-1.643607	1.632639
H	2.656325	-0.980500	0.944494
H	3.326802	1.071610	0.415174
H	3.099196	2.120857	-0.958477
H	2.353737	-2.275907	-1.127239
H	2.396583	-3.295882	0.287003
H	1.333535	2.144251	1.556905
H	2.594911	3.304622	1.174678
H	1.148559	3.221297	0.175602
H	0.630739	-4.049997	-1.278095
H	-0.119231	-3.504859	0.217053
H	-0.155094	-2.482716	-1.220930
H	-2.931799	0.803537	1.273620
H	-3.458117	1.888783	0.004474
H	-3.160016	-1.147986	-0.349286
H	-4.679198	-0.282544	-0.142346
H	-3.709001	-0.019078	-1.590060

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	C8	1.795334
S1	C11	1.813788
O2	C8	1.218189
N3	C8	1.345237
N3	C4	1.454134
N3	C5	1.459223
C4	H13	1.090840
C4	C6	1.525028
C4	H14	1.092604
C5	H16	1.091952
C5	H15	1.088718
C5	C7	1.524766
C6	H17	1.093609
C6	H18	1.093142
C6	C9	1.519708
C7	H20	1.093641
C7	H19	1.093797
C7	C10	1.520513
C9	H22	1.091198
C9	H21	1.091225
C9	H23	1.090903
C10	H24	1.091158
C10	H26	1.091753
C10	H25	1.091191
C11	H28	1.091488
C11	H27	1.089325
C11	C12	1.514788
C12	H31	1.089934
C12	H29	1.088854
C12	H30	1.091938

Solvation input


CPCM Dielectric	-0.01560406Eh
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	-882.67493209	Eh
Nuclear Repulsion	887.29449798	Eh
Electronic Energy	-1769.96943007	Eh
One Electron Energy	-2968.77955009	Eh
Two Electron Energy	1198.81012003	Eh
Potential Energy	-1762.31439405	Eh
Kinetic Energy	879.63946196	Eh
Virial Ratio	2.00345081
Dispersion correction	-0.013362848	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.52235	-4.43408	1.08827
y	-3.84280	4.18437	0.34158
z	-2.06654	1.26724	-0.79930
μ [Debye]			3.54020

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67493209	Eh
Final Single Point Energy	-882.68829494
CPCM Dielectric	-0.01560406	Eh
Nuclear Repulsion	887.29449798	Eh
Dispersion correction	-0.013362848	Eh

Report data

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