octhilinone_CONF171_octanol

Title:	octhilinone_CONF171_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380242
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_CONF171_octanol
S	-1.050291	1.350340	-0.657026
O	-3.934399	-1.027114	-0.243829
N	-1.903562	-0.107095	-0.747937
C	1.623262	-1.174939	-0.102841
C	0.379338	-1.590041	0.673103
C	2.706497	-0.575344	0.783987
C	-0.714376	-2.220826	-0.181708
C	3.944584	-0.152605	0.002314
C	-1.289804	-1.319235	-1.265834
C	5.082727	0.381532	0.866781
C	4.752485	1.675920	1.596085
C	-3.184871	-0.057526	-0.259722
C	-3.454953	1.296800	0.197569
C	-2.409287	2.123709	0.041562
H	1.366307	-0.445542	-0.878963
H	2.023079	-2.044568	-0.636395
H	-0.021769	-0.728676	1.217287
H	0.667328	-2.311525	1.443752
H	2.992984	-1.303195	1.551663
H	2.289323	0.282992	1.320442
H	-1.529720	-2.564055	0.459577
H	-0.322938	-3.112815	-0.680528
H	3.665133	0.607417	-0.736500
H	4.309706	-1.009872	-0.572634
H	-2.055688	-1.854802	-1.827377
H	-0.527979	-1.033076	-1.992201
H	5.375687	-0.383455	1.593175
H	5.959667	0.544479	0.233952
H	5.618006	2.052107	2.144134
H	4.444893	2.457060	0.896771
H	3.945882	1.548696	2.319883
H	-4.407808	1.583949	0.616002
H	-2.346996	3.170660	0.301001

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	C14	1.712599
S1	N3	1.691287
O2	C12	1.225621
N3	C12	1.372065
N3	C9	1.454029
C4	H16	1.095805
C4	H15	1.095633
C4	C6	1.522950
C4	C5	1.523728
C5	H18	1.094247
C5	H17	1.094976
C5	C7	1.524730
C6	H20	1.094787
C6	C8	1.524001
C6	H19	1.095978
C7	H21	1.092629
C7	C9	1.522929
C7	H22	1.094390
C8	H24	1.094891
C8	C10	1.525770
C8	H23	1.096163
C9	H26	1.090813
C9	H25	1.090294
C10	H28	1.093640
C10	C11	1.521967
C10	H27	1.094842
C11	H30	1.092626
C11	H29	1.091330
C11	H31	1.091182
C12	C13	1.454736
C13	C14	1.342212
C13	H32	1.079571
C14	H33	1.080414

Solvation input


CPCM Dielectric	-0.02064807Eh
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	-958.86419486	Eh
Nuclear Repulsion	1015.24963010	Eh
Electronic Energy	-1974.11382496	Eh
One Electron Energy	-3324.72810788	Eh
Two Electron Energy	1350.61428292	Eh
Potential Energy	-1914.38214156	Eh
Kinetic Energy	955.51794670	Eh
Virial Ratio	2.00350203
Dispersion correction	-0.013360385	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.65289	-27.95947	1.69342
y	-4.43591	5.71082	1.27491
z	6.39675	-6.51583	-0.11908
μ [Debye]			5.39630

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86419486	Eh
Final Single Point Energy	-958.87755525
CPCM Dielectric	-0.02064807	Eh
Nuclear Repulsion	1015.2496301	Eh
Dispersion correction	-0.013360385	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License