octhilinone_CONF54_octanol

Title:	octhilinone_CONF54_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380156
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_CONF54_octanol
S	-3.112692	-0.368501	0.795157
O	-1.280376	1.410221	-1.972579
N	-2.159832	-0.197515	-0.594565
C	1.777903	-1.665629	0.858597
C	0.677337	-1.011226	0.031285
C	2.865054	-0.698726	1.318875
C	-0.448178	-1.975968	-0.314248
C	3.688128	-0.095319	0.186386
C	-1.530553	-1.362680	-1.190816
C	4.825157	0.791290	0.678440
C	5.643448	1.388484	-0.456029
C	-1.959653	1.098909	-1.002351
C	-2.683756	1.983345	-0.100190
C	-3.320736	1.329729	0.882966
H	2.234511	-2.479201	0.283763
H	1.327091	-2.135377	1.739019
H	1.091101	-0.601154	-0.894733
H	0.276471	-0.158646	0.590023
H	3.537425	-1.224354	2.004780
H	2.407120	0.105873	1.905422
H	-0.891361	-2.378334	0.603106
H	-0.048922	-2.838830	-0.855194
H	3.043473	0.490842	-0.476360
H	4.099889	-0.902852	-0.430235
H	-2.299758	-2.100956	-1.427418
H	-1.109081	-1.029676	-2.139035
H	4.416536	1.596820	1.297036
H	5.481350	0.210412	1.334434
H	6.094721	0.609208	-1.073939
H	5.026024	2.007405	-1.110531
H	6.453033	2.016813	-0.080873
H	-2.687000	3.055352	-0.226344
H	-3.922796	1.749494	1.675746

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	1.693666
S1	C14	1.713178
O2	C12	1.224612
N3	C12	1.373709
N3	C9	1.452280
C4	C6	1.525993
C4	H15	1.095821
C4	H16	1.095006
C4	C5	1.524445
C5	H17	1.094015
C5	C7	1.522138
C5	H18	1.095342
C6	H20	1.095956
C6	H19	1.094912
C6	C8	1.524494
C7	H21	1.095376
C7	H22	1.093873
C7	C9	1.521851
C8	H24	1.096302
C8	C10	1.523492
C8	H23	1.094713
C9	H26	1.089793
C9	H25	1.092112
C10	H28	1.094686
C10	C11	1.520941
C10	H27	1.094765
C11	H31	1.091314
C11	H30	1.092084
C11	H29	1.092122
C12	C13	1.456175
C13	C14	1.341474
C13	H32	1.079409
C14	H33	1.080361

Solvation input


CPCM Dielectric	-0.02045611Eh
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	-958.86570036	Eh
Nuclear Repulsion	1001.38497598	Eh
Electronic Energy	-1960.25067634	Eh
One Electron Energy	-3297.39890504	Eh
Two Electron Energy	1337.14822870	Eh
Potential Energy	-1914.38104369	Eh
Kinetic Energy	955.51534333	Eh
Virial Ratio	2.00350634
Dispersion correction	-0.012679832	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.55537	-33.45897	-0.90360
y	-3.83975	2.87985	-0.95990
z	2.57274	-0.93189	1.64085
μ [Debye]			5.35003

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86570036	Eh
Final Single Point Energy	-958.87838019
CPCM Dielectric	-0.02045611	Eh
Nuclear Repulsion	1001.38497598	Eh
Dispersion correction	-0.012679832	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License