octhilinone_CONF100_octanol

Title:	octhilinone_CONF100_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380275
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_CONF100_octanol
S	-1.744035	0.528573	1.247855
O	-1.755121	0.429909	-2.517799
N	-1.800593	-0.157627	-0.302745
C	2.182500	-2.051010	-0.459032
C	0.798706	-1.587876	-0.908849
C	2.572084	-1.643747	0.964340
C	-0.344078	-2.154683	-0.076976
C	2.389689	-0.163035	1.291026
C	-1.710962	-1.599019	-0.457840
C	3.154713	0.794192	0.384777
C	2.904797	2.251875	0.743937
C	-1.754973	0.747786	-1.335339
C	-1.706339	2.090480	-0.771923
C	-1.688552	2.101787	0.569114
H	2.921565	-1.662046	-1.164665
H	2.245443	-3.140892	-0.539736
H	0.652535	-1.871688	-1.955270
H	0.765480	-0.494688	-0.890735
H	3.617714	-1.923217	1.127869
H	1.996996	-2.230832	1.686480
H	-0.170025	-1.978167	0.988737
H	-0.387168	-3.240876	-0.196522
H	2.703342	0.004816	2.326616
H	1.325016	0.094160	1.265012
H	-2.493321	-2.068386	0.141490
H	-1.940667	-1.811955	-1.501415
H	4.225895	0.576978	0.445065
H	2.872361	0.634742	-0.659598
H	1.845754	2.504404	0.649146
H	3.201710	2.467364	1.772398
H	3.460924	2.928283	0.093045
H	-1.679059	2.972958	-1.392942
H	-1.654610	2.960549	1.223628

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	1.696594
S1	C14	1.714284
O2	C12	1.224442
N3	C12	1.374083
N3	C9	1.452480
C4	C5	1.526995
C4	C6	1.530891
C4	H16	1.094677
C4	H15	1.093356
C5	H17	1.094035
C5	H18	1.093843
C5	C7	1.522905
C6	H19	1.094617
C6	C8	1.527252
C6	H20	1.094021
C7	H22	1.093601
C7	H21	1.094165
C7	C9	1.523874
C8	H24	1.095607
C8	H23	1.094988
C8	C10	1.524084
C9	H26	1.089566
C9	H25	1.091599
C10	H27	1.094645
C10	H28	1.093557
C10	C11	1.521937
C11	H30	1.091936
C11	H29	1.092853
C11	H31	1.091085
C12	C13	1.456925
C13	C14	1.341203
C13	H32	1.079433
C14	H33	1.080284

Solvation input


CPCM Dielectric	-0.02037421Eh
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	-958.86262381	Eh
Nuclear Repulsion	1065.23075429	Eh
Electronic Energy	-2024.09337810	Eh
One Electron Energy	-3424.88697556	Eh
Two Electron Energy	1400.79359745	Eh
Potential Energy	-1914.36785770	Eh
Kinetic Energy	955.50523389	Eh
Virial Ratio	2.00351373
Dispersion correction	-0.015750122	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.39432	-22.17625	0.21808
y	-5.10588	5.14406	0.03818
z	3.27858	-1.22042	2.05815
μ [Debye]			5.26159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86262381	Eh
Final Single Point Energy	-958.87837393
CPCM Dielectric	-0.02037421	Eh
Nuclear Repulsion	1065.23075429	Eh
Dispersion correction	-0.015750122	Eh

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