octhilinone_CONF33_octanol

Title:	octhilinone_CONF33_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380204
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_CONF33_octanol
S	-1.356643	0.685218	1.163935
O	-2.244483	0.142278	-2.455868
N	-1.781608	-0.175630	-0.232663
C	2.025624	-2.253869	-0.529868
C	0.597172	-1.935400	-0.966239
C	2.548345	-1.402559	0.627394
C	-0.454826	-2.241035	0.093739
C	2.550931	0.095976	0.349641
C	-1.816040	-1.628649	-0.205270
C	3.128486	0.917944	1.494345
C	3.082096	2.414277	1.226653
C	-1.949036	0.595734	-1.357389
C	-1.719044	1.988725	-1.000950
C	-1.394290	2.157844	0.289609
H	2.688913	-2.121902	-1.390529
H	2.096345	-3.311610	-0.256184
H	0.361885	-2.503875	-1.870529
H	0.542159	-0.883642	-1.259657
H	3.568321	-1.725211	0.860216
H	1.966168	-1.598090	1.534011
H	-0.121551	-1.906739	1.080844
H	-0.590508	-3.322297	0.182811
H	1.530548	0.442383	0.156290
H	3.116962	0.297309	-0.567310
H	-2.555624	-1.955385	0.528728
H	-2.177636	-1.944292	-1.183812
H	2.574730	0.696865	2.412557
H	4.161867	0.610076	1.682905
H	3.648694	2.677842	0.331023
H	2.055759	2.758086	1.076385
H	3.499973	2.985611	2.057326
H	-1.799913	2.787142	-1.722841
H	-1.178308	3.083812	0.802611

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	1.694739
S1	C14	1.713035
O2	C12	1.224568
N3	C12	1.374061
N3	C9	1.453685
C4	C5	1.527193
C4	H15	1.094580
C4	H16	1.094861
C4	C6	1.528797
C5	C7	1.524358
C5	H17	1.093739
C5	H18	1.093305
C6	C8	1.524061
C6	H19	1.094834
C6	H20	1.095042
C7	H22	1.093376
C7	H21	1.094167
C7	C9	1.522277
C8	H23	1.094789
C8	H24	1.096232
C8	C10	1.523006
C9	H26	1.089920
C9	H25	1.092014
C10	H27	1.094822
C10	H28	1.094630
C10	C11	1.520797
C11	H29	1.092086
C11	H30	1.092773
C11	H31	1.091358
C12	C13	1.456149
C13	C14	1.341495
C13	H32	1.079415
C14	H33	1.080387

Solvation input


CPCM Dielectric	-0.02059341Eh
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	-958.86339904	Eh
Nuclear Repulsion	1059.50245650	Eh
Electronic Energy	-2018.36585554	Eh
One Electron Energy	-3413.29156562	Eh
Two Electron Energy	1394.92571009	Eh
Potential Energy	-1914.37766437	Eh
Kinetic Energy	955.51426533	Eh
Virial Ratio	2.00350506
Dispersion correction	-0.015335686	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.06576	-21.37679	0.68897
y	-4.75654	5.01196	0.25542
z	4.14854	-2.16760	1.98094
μ [Debye]			5.37038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86339904	Eh
Final Single Point Energy	-958.87873473
CPCM Dielectric	-0.02059341	Eh
Nuclear Repulsion	1059.5024565	Eh
Dispersion correction	-0.015335686	Eh

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