octhilinone_CONF1_octanol

Title:	octhilinone_CONF1_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380277
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF1_octanol
S	-2.589594	0.162752	0.888949
O	-0.319704	0.888153	-2.027974
N	-1.656090	-0.161298	-0.487678
C	1.616659	-1.852286	-0.315690
C	0.471360	-1.924020	0.688541
C	2.950220	-1.454520	0.317710
C	-0.846057	-2.430904	0.113102
C	3.012805	-0.031289	0.870068
C	-1.478359	-1.529213	-0.941402
C	2.964936	1.054942	-0.198099
C	3.005761	2.458614	0.386965
C	-1.028116	0.933935	-1.029128
C	-1.358311	2.102013	-0.225454
C	-2.170427	1.822182	0.804580
H	1.369974	-1.163374	-1.128165
H	1.733829	-2.835048	-0.784077
H	0.312586	-0.946620	1.154387
H	0.761817	-2.591993	1.505534
H	3.747839	-1.579714	-0.421910
H	3.177706	-2.160067	1.123642
H	-1.557736	-2.593881	0.928448
H	-0.700938	-3.411262	-0.349591
H	3.939135	0.081034	1.442968
H	2.203232	0.129052	1.589892
H	-2.442501	-1.936502	-1.253217
H	-0.857380	-1.472800	-1.833816
H	3.808284	0.919703	-0.883391
H	2.062472	0.951325	-0.804819
H	3.000873	3.219039	-0.395819
H	2.141155	2.646097	1.027671
H	3.901765	2.617017	0.991434
H	-0.978007	3.085143	-0.457812
H	-2.564604	2.506038	1.542511

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	N3	1.694562
S1	C14	1.713630
O2	C12	1.225413
N3	C12	1.373701
N3	C9	1.452117
C4	C6	1.528986
C4	H16	1.094960
C4	H15	1.093421
C4	C5	1.524905
C5	H18	1.094546
C5	C7	1.524352
C5	H17	1.094318
C6	H20	1.095022
C6	C8	1.527941
C6	H19	1.094946
C7	H21	1.094458
C7	H22	1.093730
C7	C9	1.524740
C8	H24	1.095109
C8	H23	1.094951
C8	C10	1.524195
C9	H26	1.088669
C9	H25	1.092100
C10	C11	1.521270
C10	H28	1.092377
C10	H27	1.095057
C11	H31	1.092382
C11	H30	1.092336
C11	H29	1.091339
C12	C13	1.455791
C13	C14	1.341196
C13	H32	1.079429
C14	H33	1.080545

Solvation input


CPCM Dielectric	-0.01875589Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
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	-958.86308518	Eh
Nuclear Repulsion	1065.78926157	Eh
Electronic Energy	-2024.65234676	Eh
One Electron Energy	-3426.37634754	Eh
Two Electron Energy	1401.72400078	Eh
Potential Energy	-1914.37066955	Eh
Kinetic Energy	955.50758436	Eh
Virial Ratio	2.00351175
Dispersion correction	-0.015698227	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.88925	-23.03298	-1.14373
y	-4.44748	4.00282	-0.44466
z	2.92570	-1.25271	1.67298
μ [Debye]			5.27367

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86308518	Eh
Final Single Point Energy	-958.87878341
CPCM Dielectric	-0.01875589	Eh
Nuclear Repulsion	1065.78926157	Eh
Dispersion correction	-0.015698227	Eh

Report data

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