octhilinone_CONF371_octanol

Title:	octhilinone_CONF371_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380191
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_CONF371_octanol
S	-2.558547	0.915567	1.057229
O	-2.647234	-0.943614	-2.211064
N	-2.111720	-0.227972	-0.108566
C	2.141775	1.003190	-0.727505
C	0.855752	0.572829	-0.024317
C	3.322278	0.042614	-0.605982
C	0.291761	-0.745747	-0.536006
C	3.793883	-0.201181	0.822727
C	-1.018736	-1.159640	0.119653
C	5.063698	-1.042103	0.890786
C	5.550208	-1.274829	2.313250
C	-2.843707	-0.186595	-1.267886
C	-3.842042	0.865833	-1.149366
C	-3.789228	1.512840	0.025197
H	2.441485	1.980579	-0.336224
H	1.923726	1.160002	-1.788705
H	0.118102	1.366948	-0.168803
H	1.017515	0.508711	1.056698
H	4.154780	0.454011	-1.186016
H	3.081754	-0.914709	-1.079505
H	0.999940	-1.558175	-0.351218
H	0.155145	-0.700348	-1.619959
H	3.007169	-0.696436	1.401824
H	3.970902	0.761671	1.315989
H	-0.887680	-1.271978	1.197284
H	-1.335769	-2.133490	-0.255170
H	4.887422	-2.005851	0.402585
H	5.852966	-0.550906	0.312841
H	6.462597	-1.873345	2.332363
H	5.768359	-0.331252	2.818045
H	4.802254	-1.800255	2.910771
H	-4.544478	1.084688	-1.939578
H	-4.413264	2.328288	0.361347

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	1.713593
S1	N3	1.693049
O2	C12	1.225261
N3	C12	1.371692
N3	C9	1.454202
C4	C6	1.526781
C4	H16	1.094660
C4	H15	1.094631
C4	C5	1.527593
C5	H18	1.094930
C5	H17	1.093448
C5	C7	1.522680
C6	C8	1.524158
C6	H19	1.094873
C6	H20	1.094780
C7	H21	1.093482
C7	H22	1.093471
C7	C9	1.522694
C8	H24	1.096233
C8	H23	1.095240
C8	C10	1.524537
C9	H26	1.090590
C9	H25	1.091368
C10	H28	1.094641
C10	H27	1.094634
C10	C11	1.521268
C11	H30	1.092129
C11	H29	1.091348
C11	H31	1.092034
C12	C13	1.455446
C13	H32	1.079698
C13	C14	1.342016
C14	H33	1.080450

Solvation input


CPCM Dielectric	-0.02076768Eh
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	-958.86436346	Eh
Nuclear Repulsion	996.77096425	Eh
Electronic Energy	-1955.63532771	Eh
One Electron Energy	-3287.91381153	Eh
Two Electron Energy	1332.27848382	Eh
Potential Energy	-1914.37110653	Eh
Kinetic Energy	955.50674307	Eh
Virial Ratio	2.00351397
Dispersion correction	-0.012961710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	35.31910	-35.20826	0.11084
y	-3.93077	5.04957	1.11881
z	4.92497	-3.18809	1.73689
μ [Debye]			5.25899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86436346	Eh
Final Single Point Energy	-958.87732517
CPCM Dielectric	-0.02076768	Eh
Nuclear Repulsion	996.77096425	Eh
Dispersion correction	-0.012961710	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License