octhilinone_CONF190_octanol

Title:	octhilinone_CONF190_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380235
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_CONF190_octanol
S	-3.365989	-0.407352	0.851967
O	-2.639500	1.382272	-2.380144
N	-2.515947	0.003341	-0.554119
C	2.327054	-0.096714	0.750095
C	1.239936	-0.605450	-0.187824
C	3.704714	-0.667395	0.439294
C	-0.131456	-0.025703	0.131028
C	4.785314	-0.158869	1.386530
C	-1.203326	-0.563019	-0.805455
C	6.163661	-0.771264	1.154575
C	6.789962	-0.402500	-0.182759
C	-3.122001	0.953075	-1.339216
C	-4.388894	1.321116	-0.723731
C	-4.621541	0.679122	0.431196
H	2.056863	-0.341555	1.783313
H	2.366911	0.996930	0.699356
H	1.196163	-1.698721	-0.134210
H	1.507114	-0.362122	-1.221777
H	3.965898	-0.424401	-0.595680
H	3.664732	-1.761504	0.492618
H	-0.102720	1.065088	0.055302
H	-0.392564	-0.260742	1.168126
H	4.476242	-0.363429	2.416985
H	4.856609	0.931918	1.305609
H	-1.267747	-1.651770	-0.738160
H	-0.959130	-0.326191	-1.841048
H	6.832059	-0.451697	1.959133
H	6.094039	-1.860846	1.237707
H	7.799680	-0.807144	-0.270669
H	6.216935	-0.786374	-1.028254
H	6.861972	0.681269	-0.300383
H	-5.054810	2.045860	-1.166962
H	-5.479727	0.773964	1.080558

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	1.693611
S1	C14	1.712859
O2	C12	1.224969
N3	C12	1.373198
N3	C9	1.451519
C4	H16	1.095546
C4	H15	1.095669
C4	C6	1.523227
C4	C5	1.523263
C5	H18	1.095286
C5	H17	1.095460
C5	C7	1.522659
C6	H20	1.096137
C6	H19	1.094730
C6	C8	1.524320
C7	H22	1.094985
C7	C9	1.521386
C7	H21	1.093794
C8	H24	1.096106
C8	H23	1.095083
C8	C10	1.525998
C9	H26	1.090033
C9	H25	1.092729
C10	C11	1.522072
C10	H27	1.093706
C10	H28	1.094964
C11	H31	1.092509
C11	H30	1.091137
C11	H29	1.091327
C12	C13	1.455779
C13	C14	1.341692
C13	H32	1.079422
C14	H33	1.080347

Solvation input


CPCM Dielectric	-0.02069359Eh
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	-958.86611928	Eh
Nuclear Repulsion	955.38328850	Eh
Electronic Energy	-1914.24940778	Eh
One Electron Energy	-3205.08830549	Eh
Two Electron Energy	1290.83889771	Eh
Potential Energy	-1914.37955246	Eh
Kinetic Energy	955.51343318	Eh
Virial Ratio	2.00350878
Dispersion correction	-0.011437276	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	42.06868	-42.39092	-0.32223
y	-4.31888	3.39203	-0.92685
z	4.61330	-2.71633	1.89697
μ [Debye]			5.42862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86611928	Eh
Final Single Point Energy	-958.87755655
CPCM Dielectric	-0.02069359	Eh
Nuclear Repulsion	955.3832885	Eh
Dispersion correction	-0.011437276	Eh

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