octhilinone_CONF195_octanol

Title:	octhilinone_CONF195_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380233
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_CONF195_octanol
S	-0.864407	1.290549	0.396158
O	-3.589571	-0.644845	-1.328376
N	-1.793915	-0.053981	-0.044001
C	1.668942	-1.411876	0.159119
C	0.673342	-1.606137	-0.978554
C	2.980782	-0.797605	-0.314253
C	-0.662578	-2.212236	-0.562568
C	4.024705	-0.616510	0.785030
C	-1.470336	-1.388762	0.432962
C	3.607034	0.289754	1.941980
C	3.236002	1.703387	1.517621
C	-2.826430	0.216068	-0.906108
C	-2.834198	1.643952	-1.188546
C	-1.849895	2.310430	-0.565249
H	1.867350	-2.376881	0.639214
H	1.233777	-0.777446	0.937494
H	1.121322	-2.260183	-1.732637
H	0.505099	-0.650479	-1.485853
H	2.774693	0.164160	-0.795297
H	3.408065	-1.432089	-1.097443
H	-0.498520	-3.193897	-0.108046
H	-1.274184	-2.386226	-1.450948
H	4.938701	-0.214170	0.335943
H	4.295325	-1.598880	1.185703
H	-0.948649	-1.292195	1.385819
H	-2.411294	-1.893483	0.654278
H	2.772269	-0.157225	2.489342
H	4.433366	0.337831	2.656720
H	3.016931	2.330563	2.383332
H	4.048952	2.179863	0.964911
H	2.352252	1.722726	0.877068
H	-3.567518	2.097782	-1.838025
H	-1.632715	3.368059	-0.608608

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	1.692775
S1	C14	1.713373
O2	C12	1.225506
N3	C12	1.371948
N3	C9	1.453904
C4	H15	1.095943
C4	C6	1.523921
C4	H16	1.094412
C4	C5	1.524223
C5	H17	1.094122
C5	H18	1.094961
C5	C7	1.524822
C6	H20	1.094773
C6	C8	1.526759
C6	H19	1.094928
C7	H21	1.094150
C7	H22	1.092499
C7	C9	1.523700
C8	H24	1.094909
C8	H23	1.094964
C8	C10	1.527841
C9	H25	1.090605
C9	H26	1.090471
C10	H27	1.093722
C10	C11	1.521875
C10	H28	1.093613
C11	H29	1.091237
C11	H30	1.092431
C11	H31	1.091648
C12	C13	1.455570
C13	H32	1.079603
C13	C14	1.342216
C14	H33	1.080568

Solvation input


CPCM Dielectric	-0.02056414Eh
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	-958.86300191	Eh
Nuclear Repulsion	1042.94051683	Eh
Electronic Energy	-2001.80351874	Eh
One Electron Energy	-3380.06247089	Eh
Two Electron Energy	1378.25895215	Eh
Potential Energy	-1914.37035474	Eh
Kinetic Energy	955.50735283	Eh
Virial Ratio	2.00351190
Dispersion correction	-0.014674385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.17908	-23.54654	1.63254
y	-5.85397	6.88809	1.03411
z	5.01746	-4.13230	0.88515
μ [Debye]			5.40278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86300191	Eh
Final Single Point Energy	-958.8776763
CPCM Dielectric	-0.02056414	Eh
Nuclear Repulsion	1042.94051683	Eh
Dispersion correction	-0.014674385	Eh

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