octhilinone_CONF496_octanol

Title:	octhilinone_CONF496_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380166
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_CONF496_octanol
S	-1.354559	1.364594	-1.071796
O	-3.165478	-1.347826	0.800323
N	-1.868435	-0.201218	-0.690432
C	0.914531	-0.823304	0.835907
C	0.902297	-1.641833	-0.454680
C	2.319383	-0.496394	1.335294
C	-0.442115	-2.265545	-0.825241
C	3.159055	0.327822	0.365658
C	-1.459364	-1.346648	-1.487625
C	4.518008	0.712858	0.937657
C	5.374709	1.501996	-0.040673
C	-2.689105	-0.290468	0.403971
C	-2.873964	1.044136	0.954801
C	-2.222644	1.993827	0.265061
H	0.387470	-1.384271	1.614360
H	0.361023	0.110426	0.709258
H	1.622517	-2.458866	-0.339683
H	1.270781	-1.042298	-1.293429
H	2.847264	-1.428516	1.566766
H	2.236888	0.045855	2.282973
H	-0.888413	-2.738987	0.052230
H	-0.270189	-3.070685	-1.544907
H	2.609220	1.234255	0.086343
H	3.312932	-0.229835	-0.563727
H	-2.356802	-1.914352	-1.740085
H	-1.060923	-0.969663	-2.431130
H	4.375650	1.296286	1.852753
H	5.052407	-0.194090	1.238077
H	6.341936	1.762489	0.392420
H	5.568077	0.930051	-0.950765
H	4.887894	2.433409	-0.337443
H	-3.485550	1.227720	1.825454
H	-2.200917	3.056492	0.459294

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	1.691530
S1	C14	1.713678
O2	C12	1.225574
N3	C12	1.370833
N3	C9	1.454258
C4	C5	1.528317
C4	C6	1.526390
C4	H15	1.094745
C4	H16	1.092823
C5	H17	1.095210
C5	H18	1.094862
C5	C7	1.527670
C6	C8	1.524656
C6	H19	1.095942
C6	H20	1.094959
C7	H21	1.092376
C7	H22	1.093494
C7	C9	1.522472
C8	H23	1.096338
C8	C10	1.523873
C8	H24	1.094722
C9	H26	1.091364
C9	H25	1.091521
C10	H27	1.094557
C10	C11	1.521120
C10	H28	1.094710
C11	H30	1.092145
C11	H31	1.092058
C11	H29	1.091308
C12	C13	1.455594
C13	H32	1.079712
C13	C14	1.342338
C14	H33	1.080489

Solvation input


CPCM Dielectric	-0.02064904Eh
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	-958.86215017	Eh
Nuclear Repulsion	1030.54982716	Eh
Electronic Energy	-1989.41197733	Eh
One Electron Energy	-3355.56117899	Eh
Two Electron Energy	1366.14920166	Eh
Potential Energy	-1914.36851862	Eh
Kinetic Energy	955.50636846	Eh
Virial Ratio	2.00351205
Dispersion correction	-0.014141398	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.64197	-27.58262	1.05935
y	-3.23812	4.71323	1.47511
z	2.80831	-3.75591	-0.94761
μ [Debye]			5.20674

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86215017	Eh
Final Single Point Energy	-958.87629156
CPCM Dielectric	-0.02064904	Eh
Nuclear Repulsion	1030.54982716	Eh
Dispersion correction	-0.014141398	Eh

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