molinate_CONF6_octanol

Title:	molinate_CONF6_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/367288
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C9H17NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

29
molinate_CONF6_octanol
S	1.910817	-0.853484	0.437193
O	1.012896	1.621796	0.435465
N	-0.573735	0.047548	0.783798
C	-2.444333	-0.908978	-1.231483
C	-3.035897	0.494934	-1.117740
C	-2.301606	-1.617495	0.116144
C	-2.158652	1.527801	-0.420111
C	-0.988257	-1.345415	0.843681
C	-1.599911	1.075120	0.923543
C	0.686461	0.452331	0.544732
C	3.377720	0.104348	-0.032246
C	3.426731	0.472840	-1.500835
H	-3.107828	-1.501556	-1.865933
H	-1.479839	-0.879789	-1.749883
H	-3.278874	0.865386	-2.117284
H	-3.990243	0.417919	-0.585397
H	-2.355485	-2.700156	-0.019700
H	-3.152878	-1.360554	0.752383
H	-2.743191	2.437835	-0.257921
H	-1.327002	1.814666	-1.069026
H	-1.067482	-1.671060	1.885296
H	-0.218055	-1.959921	0.378788
H	-1.180451	1.923225	1.463020
H	-2.392802	0.672969	1.557136
H	3.451961	0.979091	0.611646
H	4.212224	-0.550282	0.225429
H	4.346974	1.020877	-1.712739
H	3.415678	-0.414754	-2.133278
H	2.590100	1.107159	-1.789638

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	C11	1.813731
S1	C10	1.793255
O2	C10	1.219076
N3	C8	1.454565
N3	C10	1.345026
N3	C9	1.458928
C4	C5	1.527696
C4	H14	1.095372
C4	H13	1.092658
C4	C6	1.529204
C5	C7	1.524159
C5	H15	1.093326
C5	H16	1.095489
C6	H17	1.092479
C6	H18	1.093381
C6	C8	1.525852
C7	H19	1.093688
C7	H20	1.093171
C7	C9	1.523981
C8	H21	1.094204
C8	H22	1.089474
C9	H23	1.089158
C9	H24	1.091715
C11	C12	1.514907
C11	H25	1.088707
C11	H26	1.091482
C12	H27	1.091831
C12	H29	1.088907
C12	H28	1.089922

Solvation input


CPCM Dielectric	-0.01523870Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
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	-881.46857691	Eh
Nuclear Repulsion	871.04335383	Eh
Electronic Energy	-1752.51193074	Eh
One Electron Energy	-2935.02404963	Eh
Two Electron Energy	1182.51211890	Eh
Potential Energy	-1759.95153583	Eh
Kinetic Energy	878.48295893	Eh
Virial Ratio	2.00339861
Dispersion correction	-0.012005930	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.85816	6.91103	-0.94713
y	0.02296	-1.05048	-1.02752
z	-6.28452	6.20324	-0.08127
μ [Debye]			3.55802

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-881.46857691	Eh
Final Single Point Energy	-881.48058284
CPCM Dielectric	-0.0152387	Eh
Nuclear Repulsion	871.04335383	Eh
Dispersion correction	-0.012005930	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License