octhilinone_CONF345_octanol

Title:	octhilinone_CONF345_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380199
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_CONF345_octanol
S	-3.358638	-0.653870	0.328849
O	-1.862748	2.247442	-1.547565
N	-2.203530	0.207393	-0.561127
C	2.221970	-1.123616	1.382909
C	1.348154	-1.022270	0.138518
C	3.562088	-1.816364	1.148481
C	-0.029633	-0.447673	0.439708
C	4.485648	-1.137880	0.139651
C	-0.894106	-0.367872	-0.809546
C	4.898338	0.278948	0.520485
C	5.923661	0.868314	-0.436070
C	-2.580493	1.478100	-0.920304
C	-3.934422	1.711530	-0.439116
C	-4.443101	0.668666	0.234571
H	1.677476	-1.679166	2.153334
H	2.380877	-0.123445	1.798497
H	1.239847	-2.016581	-0.309381
H	1.838303	-0.400244	-0.617122
H	3.374537	-2.844255	0.820848
H	4.086899	-1.898766	2.105888
H	0.067686	0.552059	0.873016
H	-0.523920	-1.068983	1.193693
H	4.020339	-1.126363	-0.851734
H	5.386482	-1.751195	0.032018
H	-1.020424	-1.356347	-1.257855
H	-0.420039	0.261466	-1.562711
H	4.020537	0.931254	0.551023
H	5.306696	0.275881	1.536648
H	5.536899	0.914085	-1.456425
H	6.205543	1.882579	-0.148323
H	6.836484	0.269097	-0.459389
H	-4.454465	2.641117	-0.613954
H	-5.418554	0.587709	0.691908

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	1.693548
S1	C14	1.712907
O2	C12	1.224950
N3	C9	1.451631
N3	C12	1.373246
C4	H15	1.094835
C4	H16	1.094672
C4	C6	1.526687
C4	C5	1.523921
C5	C7	1.522883
C5	H17	1.095901
C5	H18	1.094602
C6	H19	1.095025
C6	H20	1.094918
C6	C8	1.526775
C7	H22	1.094915
C7	C9	1.521288
C7	H21	1.093934
C8	H24	1.095099
C8	H23	1.095212
C8	C10	1.524057
C9	H26	1.089983
C9	H25	1.092712
C10	H28	1.095150
C10	H27	1.094061
C10	C11	1.521064
C11	H30	1.091325
C11	H31	1.092177
C11	H29	1.092156
C12	C13	1.455732
C13	C14	1.341706
C13	H32	1.079419
C14	H33	1.080379

Solvation input


CPCM Dielectric	-0.02068875Eh
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	-958.86491343	Eh
Nuclear Repulsion	974.92168313	Eh
Electronic Energy	-1933.78659656	Eh
One Electron Energy	-3244.18449803	Eh
Two Electron Energy	1310.39790147	Eh
Potential Energy	-1914.37767658	Eh
Kinetic Energy	955.51276316	Eh
Virial Ratio	2.00350822
Dispersion correction	-0.012054212	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	37.80636	-38.58848	-0.78211
y	-5.60991	4.01488	-1.59503
z	4.23045	-3.05501	1.17544
μ [Debye]			5.41438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86491343	Eh
Final Single Point Energy	-958.87696764
CPCM Dielectric	-0.02068875	Eh
Nuclear Repulsion	974.92168313	Eh
Dispersion correction	-0.012054212	Eh

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