pyridate_CONF403_octanol

Title:	pyridate_CONF403_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375693
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_CONF403_octanol
Cl	-6.114468	-0.630172	0.724638
S	0.893253	-3.021718	0.395071
O	-1.330022	-1.977721	-0.081863
O	-0.022848	-0.659904	1.198010
N	-3.120573	1.049611	-0.943647
N	-4.309413	0.788569	-0.457369
C	4.492826	0.083699	1.723969
C	4.354999	1.430878	1.021632
C	4.566375	-1.098213	0.759270
C	4.265826	2.596846	2.000541
C	3.224152	-1.523848	0.164310
C	4.410654	3.973631	1.358898
C	2.410587	-2.358147	1.141351
C	3.349476	4.289221	0.314944
C	-0.192117	-1.670547	0.586695
C	-2.315256	-1.041047	-0.191297
C	-2.124056	0.183807	-0.852089
C	-0.839463	0.604412	-1.441099
C	-0.088413	-0.249048	-2.247283
C	-0.375923	1.895037	-1.191734
C	-3.549986	-1.333128	0.318398
C	1.118816	0.181220	-2.778676
C	0.829294	2.320077	-1.725736
C	1.583596	1.462129	-2.515344
C	-4.522635	-0.357756	0.136326
H	3.667044	-0.052871	2.430802
H	5.402611	0.102714	2.331605
H	3.477542	1.424140	0.367077
H	5.221514	1.573319	0.365082
H	5.016404	-1.960291	1.261527
H	5.248685	-0.843791	-0.057258
H	5.048136	2.483941	2.758557
H	3.314137	2.543902	2.540578
H	2.648147	-0.649512	-0.150283
H	3.398545	-2.117184	-0.736120
H	4.377255	4.733508	2.144726
H	5.402722	4.056058	0.903323
H	2.969026	-3.245831	1.445238
H	2.148112	-1.819978	2.052275
H	3.421013	3.627731	-0.549571
H	3.449825	5.311581	-0.053692
H	2.343350	4.186891	0.727710
H	-0.448228	-1.241674	-2.486570
H	-0.953690	2.562901	-0.565789
H	-3.750493	-2.261982	0.834931
H	1.694782	-0.487551	-3.404761
H	1.180148	3.323288	-1.523000
H	2.527984	1.792923	-2.928083

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	1.718794
S2	C13	1.816470
S2	C15	1.743677
O3	C16	1.363826
O3	C15	1.355047
O4	C15	1.193213
N5	C17	1.323271
N5	N6	1.310706
N6	C25	1.308434
C7	C8	1.525505
C7	C9	1.527406
C7	H27	1.094208
C7	H26	1.095527
C8	C10	1.525023
C8	H29	1.096447
C8	H28	1.094723
C9	H30	1.094517
C9	H31	1.094073
C9	C11	1.528629
C10	H33	1.095516
C10	C12	1.525850
C10	H32	1.095146
C11	C13	1.520708
C11	H35	1.092353
C11	H34	1.093258
C12	H37	1.094779
C12	H36	1.093643
C12	C14	1.521688
C13	H38	1.091872
C13	H39	1.090092
C14	H40	1.090905
C14	H41	1.091413
C14	H42	1.092308
C16	C21	1.367355
C16	C17	1.404803
C17	C18	1.474456
C18	C19	1.393701
C18	C20	1.393831
C19	C22	1.387412
C19	H43	1.082604
C20	H44	1.082434
C20	C23	1.385051
C21	C25	1.389441
C21	H45	1.081563
C22	C24	1.387837
C22	H46	1.082115
C23	H47	1.081958
C23	C24	1.388714
C24	H48	1.082426

Solvation input


CPCM Dielectric	-0.02498742Eh
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	-1856.33052578	Eh
Nuclear Repulsion	2497.47101118	Eh
Electronic Energy	-4353.80153696	Eh
One Electron Energy	-7507.14431235	Eh
Two Electron Energy	3153.34277538	Eh
Potential Energy	-3706.93885650	Eh
Kinetic Energy	1850.60833071	Eh
Virial Ratio	2.00309206
Dispersion correction	-0.026353949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	70.74671	-68.33667	2.41005
y	22.50441	-24.31949	-1.81508
z	6.07913	-5.85729	0.22184
μ [Debye]			7.68954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33052578	Eh
Final Single Point Energy	-1856.35687973
CPCM Dielectric	-0.02498742	Eh
Nuclear Repulsion	2497.47101118	Eh
Dispersion correction	-0.026353949	Eh

Report data

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