pyridate_CONF83_octanol

Title:	pyridate_CONF83_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375631
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
pyridate_CONF83_octanol
Cl	-6.336583	-1.111114	0.209131
S	0.865680	-3.042818	0.076394
O	-1.434501	-2.142458	-0.393830
O	-0.430327	-1.089951	1.323581
N	-3.278139	0.942681	-0.793205
N	-4.492891	0.559535	-0.481844
C	4.639315	0.585365	1.099788
C	3.781708	1.814950	1.382086
C	3.997626	-0.726657	1.549955
C	4.324402	3.110301	0.785590
C	2.824952	-1.151721	0.671543
C	5.665580	3.561183	1.352775
C	2.183565	-2.435583	1.172681
C	6.110903	4.905630	0.795999
C	-0.407629	-1.916510	0.462641
C	-2.459632	-1.241965	-0.412728
C	-2.261596	0.097526	-0.789215
C	-0.946747	0.650367	-1.165719
C	-0.540106	1.865196	-0.614984
C	-0.113262	-0.003854	-2.071615
C	-3.719684	-1.662413	-0.092930
C	0.685904	2.411833	-0.957161
C	1.111888	0.550285	-2.414078
C	1.516090	1.754666	-1.856076
C	-4.711348	-0.689910	-0.162711
H	5.605540	0.691987	1.599738
H	4.859037	0.529491	0.027286
H	3.669420	1.932479	2.465683
H	2.772173	1.656167	0.993073
H	3.667995	-0.632712	2.590393
H	4.750942	-1.519958	1.540235
H	3.590230	3.906128	0.949574
H	4.410221	3.000779	-0.302032
H	2.075201	-0.359582	0.634854
H	3.176045	-1.299493	-0.353075
H	5.592392	3.623659	2.443696
H	6.434774	2.812794	1.142764
H	2.907280	-3.252853	1.194764
H	1.783417	-2.335587	2.182283
H	6.234637	4.865341	-0.288545
H	7.064352	5.221952	1.222187
H	5.379720	5.687645	1.012165
H	-1.181050	2.375511	0.092461
H	-0.423366	-0.931377	-2.535724
H	-3.927030	-2.681208	0.205127
H	0.994801	3.352111	-0.518915
H	1.749504	0.039105	-3.123328
H	2.474240	2.182541	-2.121696

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C25	1.719613
S2	C13	1.818626
S2	C15	1.743294
O3	C16	1.364602
O3	C15	1.356120
O4	C15	1.193705
N5	N6	1.311247
N5	C17	1.321992
N6	C25	1.307930
C7	H27	1.096203
C7	C9	1.528338
C7	H26	1.093119
C7	C8	1.525471
C8	H28	1.095721
C8	H29	1.093483
C8	C10	1.525863
C9	H31	1.094032
C9	H30	1.095442
C9	C11	1.525599
C10	H32	1.095098
C10	H33	1.096486
C10	C12	1.524386
C11	C13	1.520138
C11	H35	1.093135
C11	H34	1.091310
C12	H37	1.093549
C12	H36	1.095157
C12	C14	1.521792
C13	H38	1.091871
C13	H39	1.090603
C14	H40	1.092323
C14	H41	1.091220
C14	H42	1.092201
C16	C21	1.366301
C16	C17	1.405417
C17	C18	1.475200
C18	C20	1.394041
C18	C19	1.394444
C19	H43	1.082455
C19	C22	1.385279
C20	C23	1.387567
C20	H44	1.082525
C21	H45	1.081561
C21	C25	1.390694
C22	C24	1.388930
C22	H46	1.082405
C23	C24	1.387544
C23	H47	1.082079
C24	H48	1.082443

Solvation input


CPCM Dielectric	-0.02478821Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.33231928	Eh
Nuclear Repulsion	2475.88572883	Eh
Electronic Energy	-4332.21804811	Eh
One Electron Energy	-7463.87958892	Eh
Two Electron Energy	3131.66154081	Eh
Potential Energy	-3706.93326546	Eh
Kinetic Energy	1850.60094618	Eh
Virial Ratio	2.00309703
Dispersion correction	-0.026573342	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.56472	-75.09559	2.46914
y	28.65515	-30.34049	-1.68533
z	9.94188	-9.87480	0.06708
μ [Debye]			7.60056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33231928	Eh
Final Single Point Energy	-1856.35889262
CPCM Dielectric	-0.02478821	Eh
Nuclear Repulsion	2475.88572883	Eh
Dispersion correction	-0.026573342	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License