octhilinone_CONF58_octanol

Title:	octhilinone_CONF58_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380146
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_CONF58_octanol
S	-3.347321	0.028000	1.031145
O	-2.822955	0.538053	-2.662314
N	-2.598198	-0.124344	-0.480075
C	2.329175	-0.023629	0.456277
C	1.157264	-0.766194	-0.172694
C	3.663710	-0.731869	0.262812
C	-0.168944	-0.043065	0.019646
C	4.834110	0.011475	0.893686
C	-1.325926	-0.812559	-0.600060
C	6.172336	-0.690447	0.700972
C	7.332842	0.060186	1.335569
C	-3.235476	0.524828	-1.509021
C	-4.438772	1.153268	-0.983639
C	-4.599278	0.967422	0.335355
H	2.140839	0.109395	1.527325
H	2.388283	0.984655	0.031970
H	1.091687	-1.771864	0.256689
H	1.344552	-0.903688	-1.243019
H	3.852266	-0.863910	-0.808443
H	3.604409	-1.741039	0.685695
H	-0.119771	0.953257	-0.429189
H	-0.350087	0.103659	1.089449
H	4.646096	0.142479	1.965362
H	4.891770	1.021575	0.472517
H	-1.415415	-1.805725	-0.153303
H	-1.156940	-0.961379	-1.666591
H	6.117110	-1.699456	1.122021
H	6.363312	-0.820030	-0.369069
H	7.191950	0.175025	2.412502
H	8.279519	-0.461164	1.184201
H	7.439557	1.060999	0.911622
H	-5.115240	1.713777	-1.610768
H	-5.400525	1.330203	0.962632

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	1.693570
S1	C14	1.712902
O2	C12	1.224922
N3	C9	1.451452
N3	C12	1.373418
C4	C6	1.523160
C4	H16	1.095521
C4	H15	1.095586
C4	C5	1.523280
C5	H18	1.095252
C5	C7	1.522740
C5	H17	1.095464
C6	C8	1.523285
C6	H20	1.095797
C6	H19	1.095708
C7	H22	1.094906
C7	C9	1.521435
C7	H21	1.093859
C8	H24	1.095906
C8	H23	1.095902
C8	C10	1.523378
C9	H25	1.092693
C9	H26	1.090042
C10	H27	1.094729
C10	H28	1.094647
C10	C11	1.520834
C11	H29	1.092164
C11	H31	1.092129
C11	H30	1.091291
C12	C13	1.455639
C13	C14	1.341658
C13	H32	1.079384
C14	H33	1.080316

Solvation input


CPCM Dielectric	-0.02071890Eh
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	-958.86756936	Eh
Nuclear Repulsion	949.75418984	Eh
Electronic Energy	-1908.62175920	Eh
One Electron Energy	-3193.81884241	Eh
Two Electron Energy	1285.19708320	Eh
Potential Energy	-1914.38187579	Eh
Kinetic Energy	955.51430642	Eh
Virial Ratio	2.00350938
Dispersion correction	-0.011166628	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	43.16440	-43.38221	-0.21781
y	-3.22226	3.01491	-0.20735
z	5.96060	-3.88664	2.07396
μ [Debye]			5.32671

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86756936	Eh
Final Single Point Energy	-958.87873599
CPCM Dielectric	-0.0207189	Eh
Nuclear Repulsion	949.75418984	Eh
Dispersion correction	-0.011166628	Eh

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