eptc_CONF27_octanol

Title:	eptc_CONF27_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/368172
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_CONF27_octanol
S	-1.407684	1.339926	-0.434678
O	-1.383477	-1.296829	-0.380065
N	0.641688	-0.337177	-0.686159
C	1.469660	0.857221	-0.746156
C	1.290591	-1.644318	-0.705226
C	1.948296	1.362924	0.609554
C	1.513046	-2.261376	0.670901
C	-0.688821	-0.302379	-0.492029
C	2.690659	2.682924	0.475165
C	2.155874	-3.635342	0.560271
C	-3.138127	0.933560	-0.075819
C	-3.399265	0.634449	1.386139
H	0.930996	1.649126	-1.272740
H	2.328336	0.626037	-1.378785
H	2.249043	-1.517238	-1.210775
H	0.701649	-2.323568	-1.324391
H	1.091858	1.484759	1.276958
H	2.601335	0.616780	1.068491
H	2.147188	-1.604352	1.270591
H	0.560232	-2.344997	1.197366
H	3.558273	2.590433	-0.181080
H	2.045691	3.460760	0.061775
H	3.049149	3.033386	1.443282
H	2.310165	-4.077167	1.545088
H	1.530638	-4.322921	-0.012529
H	3.128854	-3.585789	0.067436
H	-3.692756	1.818158	-0.392618
H	-3.449714	0.115318	-0.722708
H	-2.839281	-0.234477	1.728576
H	-3.133247	1.481623	2.018104
H	-4.460268	0.426287	1.536909

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	1.813380
S1	C8	1.793661
O2	C8	1.218201
N3	C5	1.459471
N3	C8	1.345047
N3	C4	1.454553
C4	H14	1.091325
C4	C6	1.524066
C4	H13	1.092961
C5	H15	1.091036
C5	C7	1.524458
C5	H16	1.091604
C6	H18	1.092618
C6	C9	1.520383
C6	H17	1.092592
C7	C10	1.520937
C7	H19	1.092449
C7	H20	1.091793
C9	H22	1.091743
C9	H23	1.090224
C9	H21	1.091772
C10	H24	1.090358
C10	H25	1.091689
C10	H26	1.091802
C11	C12	1.514920
C11	H27	1.091095
C11	H28	1.088610
C12	H31	1.091692
C12	H30	1.089885
C12	H29	1.088980

Solvation input


CPCM Dielectric	-0.01565380Eh
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	-882.67617252	Eh
Nuclear Repulsion	867.86150886	Eh
Electronic Energy	-1750.53768138	Eh
One Electron Energy	-2929.78851401	Eh
Two Electron Energy	1179.25083263	Eh
Potential Energy	-1762.32271620	Eh
Kinetic Energy	879.64654368	Eh
Virial Ratio	2.00344414
Dispersion correction	-0.012071001	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.15365	-9.01453	1.13912
y	-2.43788	3.13123	0.69335
z	6.55545	-6.47572	0.07973
μ [Debye]			3.39564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-882.67617252	Eh
Final Single Point Energy	-882.68824352
CPCM Dielectric	-0.0156538	Eh
Nuclear Repulsion	867.86150886	Eh
Dispersion correction	-0.012071001	Eh

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