octhilinone_CONF22_octanol

Title:	octhilinone_CONF22_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380223
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_CONF22_octanol
S	-2.731883	0.154511	-1.254569
O	-0.940654	0.532400	2.039033
N	-1.948756	-0.334814	0.168191
C	1.510961	-1.611586	0.524983
C	0.655280	-1.549036	-0.735357
C	2.821442	-0.834919	0.421356
C	-0.663762	-2.306560	-0.634446
C	2.633067	0.674820	0.293570
C	-1.652732	-1.741285	0.379405
C	3.920396	1.476907	0.462986
C	4.967825	1.202030	-0.606497
C	-1.527354	0.692851	0.975879
C	-1.904914	1.954871	0.354657
C	-2.541828	1.799330	-0.815426
H	1.733468	-2.660956	0.746271
H	0.950199	-1.231099	1.383132
H	1.225658	-1.966805	-1.570874
H	0.454592	-0.508647	-1.008341
H	3.404247	-1.217768	-0.422754
H	3.417616	-1.039423	1.317204
H	-0.478879	-3.348278	-0.355948
H	-1.137051	-2.343454	-1.620311
H	1.906782	1.002768	1.045002
H	2.190805	0.919439	-0.677684
H	-1.270567	-1.823745	1.395500
H	-2.584848	-2.309401	0.348415
H	3.675362	2.542917	0.454209
H	4.346201	1.274624	1.451211
H	5.841660	1.842916	-0.476820
H	5.320800	0.169827	-0.582082
H	4.571060	1.389671	-1.606926
H	-1.682778	2.907632	0.810542
H	-2.926948	2.570861	-1.465865

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	1.696164
S1	C14	1.713008
O2	C12	1.224850
N3	C12	1.373330
N3	C9	1.452722
C4	H16	1.093455
C4	C6	1.526863
C4	H15	1.095288
C4	C5	1.524651
C5	H18	1.094169
C5	C7	1.524433
C5	H17	1.094509
C6	H20	1.095349
C6	H19	1.094877
C6	C8	1.526803
C7	H21	1.094038
C7	H22	1.094209
C7	C9	1.524956
C8	H24	1.094883
C8	C10	1.526192
C8	H23	1.095304
C9	H25	1.088714
C9	H26	1.092042
C10	H27	1.093845
C10	H28	1.094905
C10	C11	1.521992
C11	H29	1.091393
C11	H31	1.092470
C11	H30	1.091160
C12	C13	1.456421
C13	H32	1.079319
C13	C14	1.341248
C14	H33	1.080115

Solvation input


CPCM Dielectric	-0.01883600Eh
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	-958.86291660	Eh
Nuclear Repulsion	1041.47786488	Eh
Electronic Energy	-2000.34078148	Eh
One Electron Energy	-3377.80210946	Eh
Two Electron Energy	1377.46132798	Eh
Potential Energy	-1914.37171602	Eh
Kinetic Energy	955.50879942	Eh
Virial Ratio	2.00351029
Dispersion correction	-0.014660691	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	27.39110	-28.27082	-0.87972
y	-3.75840	3.59706	-0.16134
z	-0.83179	-1.01812	-1.84991
μ [Debye]			5.22283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.8629166	Eh
Final Single Point Energy	-958.87757729
CPCM Dielectric	-0.018836	Eh
Nuclear Repulsion	1041.47786488	Eh
Dispersion correction	-0.014660691	Eh

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