octhilinone_CONF405_octanol

Title:	octhilinone_CONF405_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380182
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_CONF405_octanol
S	-3.421363	-0.668238	0.562732
O	-2.324918	1.853122	-2.010698
N	-2.405951	0.067931	-0.577442
C	2.236983	-0.296088	1.279869
C	1.298249	-0.581019	0.112583
C	3.658877	-0.821503	1.093821
C	-0.119162	-0.087010	0.374845
C	4.439139	-0.134580	-0.022073
C	-1.055169	-0.422907	-0.777504
C	5.863946	-0.655003	-0.200327
C	6.781646	-0.392391	0.985928
C	-2.930573	1.182595	-1.183941
C	-4.278880	1.393499	-0.675829
C	-4.643799	0.490573	0.246626
H	1.813690	-0.743436	2.184739
H	2.271222	0.782978	1.465295
H	1.279638	-1.659374	-0.079782
H	1.674858	-0.113277	-0.801750
H	3.625750	-1.900241	0.903336
H	4.192498	-0.699437	2.040333
H	-0.114408	0.995550	0.530222
H	-0.496258	-0.535870	1.299563
H	4.469584	0.944008	0.169925
H	3.908764	-0.256864	-0.970420
H	-1.092314	-1.502134	-0.942469
H	-0.697331	0.025243	-1.704385
H	5.833692	-1.729319	-0.408328
H	6.296926	-0.189635	-1.090161
H	6.827804	0.672974	1.222542
H	6.456280	-0.915144	1.886444
H	7.799758	-0.723623	0.774581
H	-4.901321	2.206194	-1.018206
H	-5.583374	0.428291	0.775952

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	1.694994
S1	C14	1.713802
O2	C12	1.224725
N3	C12	1.373152
N3	C9	1.451054
C4	H16	1.095417
C4	C6	1.527238
C4	H15	1.094572
C4	C5	1.524783
C5	H18	1.093902
C5	C7	1.523772
C5	H17	1.095536
C6	H20	1.093406
C6	H19	1.095928
C6	C8	1.525087
C7	H22	1.094888
C7	C9	1.522118
C7	H21	1.093664
C8	H23	1.095966
C8	H24	1.093441
C8	C10	1.527314
C9	H26	1.089952
C9	H25	1.092394
C10	C11	1.522609
C10	H27	1.094685
C10	H28	1.093546
C11	H29	1.092300
C11	H31	1.091299
C11	H30	1.090900
C12	C13	1.456225
C13	C14	1.341404
C13	H32	1.079411
C14	H33	1.080216

Solvation input


CPCM Dielectric	-0.02065044Eh
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	-958.86455826	Eh
Nuclear Repulsion	962.73382770	Eh
Electronic Energy	-1921.59838596	Eh
One Electron Energy	-3219.82178847	Eh
Two Electron Energy	1298.22340251	Eh
Potential Energy	-1914.37321897	Eh
Kinetic Energy	955.50866071	Eh
Virial Ratio	2.00351216
Dispersion correction	-0.011753258	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	41.05149	-41.60061	-0.54912
y	-4.59013	3.24239	-1.34773
z	5.89508	-4.40174	1.49334
μ [Debye]			5.30011

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86455826	Eh
Final Single Point Energy	-958.87631152
CPCM Dielectric	-0.02065044	Eh
Nuclear Repulsion	962.7338277	Eh
Dispersion correction	-0.011753258	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License