octhilinone_CONF75_octanol

Title:	octhilinone_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380134
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_CONF75_octanol
S	-1.169075	0.773995	0.944094
O	-3.205044	-0.195918	-2.065918
N	-1.895403	-0.246894	-0.193574
C	1.417037	-1.917690	0.429228
C	0.776368	-1.551403	-0.905687
C	2.807063	-1.321310	0.635186
C	-0.604200	-2.160226	-1.127833
C	2.821865	0.195883	0.787644
C	-1.685678	-1.685345	-0.164611
C	4.208596	0.753575	1.082707
C	4.214355	2.266678	1.241423
C	-2.624022	0.395024	-1.162962
C	-2.574105	1.826934	-0.908885
C	-1.838777	2.146041	0.167799
H	1.482505	-3.008415	0.496356
H	0.778440	-1.608344	1.263969
H	1.432312	-1.892963	-1.712213
H	0.717360	-0.465253	-1.019170
H	3.455340	-1.612258	-0.198982
H	3.251652	-1.768006	1.530401
H	-0.549114	-3.249398	-1.038283
H	-0.932453	-1.955032	-2.149380
H	2.138962	0.483119	1.594957
H	2.432159	0.671959	-0.117570
H	-1.460055	-1.975689	0.861883
H	-2.636287	-2.159803	-0.410162
H	4.600719	0.289736	1.993411
H	4.894661	0.468365	0.278854
H	3.868194	2.763576	0.332634
H	3.559581	2.583613	2.056113
H	5.214121	2.645220	1.460412
H	-3.084383	2.541225	-1.537470
H	-1.641482	3.130086	0.568285

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	1.692352
S1	C14	1.712789
O2	C12	1.225614
N3	C12	1.372100
N3	C9	1.453948
C4	H16	1.095579
C4	C6	1.526519
C4	H15	1.094748
C4	C5	1.525327
C5	H18	1.093655
C5	C7	1.525117
C5	H17	1.094262
C6	H20	1.094809
C6	C8	1.524906
C6	H19	1.095787
C7	H21	1.094235
C7	H22	1.092434
C7	C9	1.524107
C8	H24	1.094501
C8	C10	1.523517
C8	H23	1.095726
C9	H25	1.090365
C9	H26	1.090442
C10	H28	1.094628
C10	C11	1.521415
C10	H27	1.094664
C11	H30	1.092198
C11	H31	1.091230
C11	H29	1.092077
C12	C13	1.455133
C13	C14	1.342306
C13	H32	1.079683
C14	H33	1.080583

Solvation input


CPCM Dielectric	-0.02074980Eh
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	-958.86384842	Eh
Nuclear Repulsion	1034.91203911	Eh
Electronic Energy	-1993.77588753	Eh
One Electron Energy	-3364.05039847	Eh
Two Electron Energy	1370.27451094	Eh
Potential Energy	-1914.37544633	Eh
Kinetic Energy	955.51159791	Eh
Virial Ratio	2.00350833
Dispersion correction	-0.014101293	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.16972	-24.88501	1.28472
y	-4.01030	4.54745	0.53714
z	3.95876	-2.34899	1.60977
μ [Debye]			5.41014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86384842	Eh
Final Single Point Energy	-958.87794971
CPCM Dielectric	-0.0207498	Eh
Nuclear Repulsion	1034.91203911	Eh
Dispersion correction	-0.014101293	Eh

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