octhilinone_CONF294_octanol

Title:	octhilinone_CONF294_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380210
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_CONF294_octanol
S	-3.596087	-0.810523	0.169475
O	-1.823330	2.097485	-1.435490
N	-2.304691	0.071138	-0.481768
C	2.100131	-0.166533	0.305819
C	1.049123	-0.984339	1.048548
C	3.510986	-0.712116	0.491438
C	-0.362605	-0.410215	0.981050
C	4.566406	0.109722	-0.239068
C	-0.953561	-0.455416	-0.421557
C	5.983423	-0.447996	-0.136218
C	6.547782	-0.462423	1.277387
C	-2.636159	1.316324	-0.956406
C	-4.069539	1.508301	-0.788396
C	-4.678135	0.463651	-0.206971
H	2.062464	0.870676	0.657180
H	1.870658	-0.131870	-0.764111
H	1.337272	-1.057223	2.101287
H	1.044532	-2.011513	0.667718
H	3.549887	-1.748458	0.136488
H	3.737942	-0.749914	1.561590
H	-0.363195	0.623367	1.339610
H	-1.006707	-0.975611	1.661030
H	4.553737	1.137262	0.141701
H	4.291557	0.178337	-1.296747
H	-0.955109	-1.478601	-0.805578
H	-0.365513	0.139953	-1.118755
H	6.004287	-1.462126	-0.548270
H	6.642019	0.148277	-0.774130
H	5.989300	-1.126059	1.939310
H	7.584537	-0.803114	1.283700
H	6.529739	0.535473	1.721697
H	-4.569077	2.411965	-1.103266
H	-5.726700	0.355463	0.029900

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	1.693856
S1	C14	1.713493
O2	C12	1.224918
N3	C9	1.451357
N3	C12	1.373186
C4	H15	1.095754
C4	H16	1.094810
C4	C6	1.524017
C4	C5	1.524818
C5	H17	1.093893
C5	H18	1.095509
C5	C7	1.525500
C6	H19	1.096133
C6	H20	1.094606
C6	C8	1.524129
C7	H22	1.094035
C7	C9	1.522688
C7	H21	1.094010
C8	H23	1.095894
C8	H24	1.094959
C8	C10	1.526291
C9	H26	1.089197
C9	H25	1.092878
C10	C11	1.522166
C10	H27	1.094843
C10	H28	1.093719
C11	H29	1.091081
C11	H30	1.091316
C11	H31	1.092490
C12	C13	1.455905
C13	C14	1.341543
C13	H32	1.079486
C14	H33	1.080417

Solvation input


CPCM Dielectric	-0.02068617Eh
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	-958.86484506	Eh
Nuclear Repulsion	967.50706999	Eh
Electronic Energy	-1926.37191505	Eh
One Electron Energy	-3229.47776149	Eh
Two Electron Energy	1303.10584644	Eh
Potential Energy	-1914.37456965	Eh
Kinetic Energy	955.50972458	Eh
Virial Ratio	2.00351134
Dispersion correction	-0.011846825	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	39.78154	-40.72561	-0.94408
y	-4.81165	3.23424	-1.57741
z	6.47230	-5.50419	0.96811
μ [Debye]			5.28103

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86484506	Eh
Final Single Point Energy	-958.87669189
CPCM Dielectric	-0.02068617	Eh
Nuclear Repulsion	967.50706999	Eh
Dispersion correction	-0.011846825	Eh

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