octhilinone_CONF39_octanol

Title:	octhilinone_CONF39_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380188
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_CONF39_octanol
S	-1.915584	1.333332	-1.184277
O	-3.414187	-1.411402	0.914521
N	-2.220292	-0.248288	-0.660351
C	1.842527	-1.386311	0.790272
C	0.344671	-1.323671	0.504956
C	2.616331	-0.145116	0.359010
C	-0.000070	-1.313063	-0.978010
C	4.087217	-0.194337	0.751968
C	-1.496324	-1.359874	-1.251841
C	4.869469	1.041584	0.325900
C	6.336293	0.981577	0.723386
C	-3.093097	-0.349563	0.395430
C	-3.542425	0.988634	0.752525
C	-2.989829	1.950779	-0.001435
H	2.270063	-2.271186	0.305591
H	1.985331	-1.534592	1.865354
H	-0.071138	-0.434868	0.991144
H	-0.145780	-2.181949	0.974650
H	2.150328	0.741418	0.804442
H	2.542931	-0.011622	-0.725126
H	0.443579	-2.184845	-1.468127
H	0.437821	-0.440145	-1.471446
H	4.551138	-1.084772	0.312695
H	4.169238	-0.316937	1.837878
H	-1.932839	-2.265321	-0.830543
H	-1.691036	-1.382956	-2.326234
H	4.790724	1.165328	-0.758912
H	4.408811	1.932174	0.765223
H	6.452553	0.894718	1.805827
H	6.836772	0.122670	0.271175
H	6.875185	1.876599	0.408039
H	-4.245151	1.164177	1.552856
H	-3.153756	3.016764	0.060859

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	1.693773
S1	C14	1.712997
O2	C12	1.224768
N3	C12	1.373579
N3	C9	1.452451
C4	H16	1.094615
C4	C6	1.524901
C4	H15	1.095768
C4	C5	1.526074
C5	H17	1.095101
C5	H18	1.094439
C5	C7	1.522546
C6	C8	1.523268
C6	H20	1.094787
C6	H19	1.096135
C7	H21	1.094095
C7	H22	1.094172
C7	C9	1.521825
C8	H24	1.095883
C8	H23	1.095928
C8	C10	1.523467
C9	H25	1.089895
C9	H26	1.092138
C10	C11	1.520910
C10	H27	1.094683
C10	H28	1.094697
C11	H30	1.092106
C11	H29	1.092126
C11	H31	1.091289
C12	C13	1.456085
C13	H32	1.079430
C13	C14	1.341470
C14	H33	1.080313

Solvation input


CPCM Dielectric	-0.02071942Eh
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	-958.86579425	Eh
Nuclear Repulsion	996.02377665	Eh
Electronic Energy	-1954.88957090	Eh
One Electron Energy	-3286.44256413	Eh
Two Electron Energy	1331.55299323	Eh
Potential Energy	-1914.38201782	Eh
Kinetic Energy	955.51622357	Eh
Virial Ratio	2.00350551
Dispersion correction	-0.012673274	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	34.59830	-33.67247	0.92583
y	-3.07053	4.61889	1.54836
z	4.12260	-5.19075	-1.06815
μ [Debye]			5.32901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86579425	Eh
Final Single Point Energy	-958.87846753
CPCM Dielectric	-0.02071942	Eh
Nuclear Repulsion	996.02377665	Eh
Dispersion correction	-0.012673274	Eh

Report data

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