pyridate_CONF1095_octanol

Title:	pyridate_CONF1095_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375821
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_CONF1095_octanol
Cl	-4.667584	1.552143	1.648540
S	1.689101	-1.975014	-0.083073
O	-0.647389	-1.100266	0.145174
O	0.747469	0.428926	-0.737896
N	-3.232415	0.575025	-1.751442
N	-3.970185	1.080575	-0.791895
C	4.543030	1.043668	2.170723
C	4.019949	2.261424	2.930117
C	3.565238	0.493702	1.140154
C	2.724759	2.039800	3.708436
C	4.138722	-0.687766	0.372770
C	2.805097	0.941859	4.762112
C	3.235136	-1.249104	-0.711284
C	1.531367	0.829742	5.586463
C	0.560829	-0.662468	-0.291816
C	-1.750275	-0.357407	-0.161815
C	-2.153419	-0.143253	-1.490919
C	-1.402486	-0.655216	-2.652253
C	-0.974407	-1.980190	-2.714383
C	-1.115129	0.208223	-3.708266
C	-2.507667	0.158522	0.852039
C	-0.254195	-2.426975	-3.812641
C	-0.391582	-0.241843	-4.800714
C	0.045555	-1.559022	-4.852673
C	-3.634043	0.871461	0.455386
H	4.813800	0.250458	2.874970
H	5.474129	1.322249	1.667009
H	3.869741	3.083142	2.222589
H	4.795540	2.601776	3.623779
H	3.289974	1.288842	0.439913
H	2.641144	0.186249	1.638951
H	1.903593	1.818267	3.018850
H	2.451382	2.980557	4.197405
H	5.068834	-0.389017	-0.121239
H	4.407801	-1.486922	1.069368
H	3.008498	-0.021394	4.285061
H	3.654761	1.136178	5.424887
H	2.981360	-0.504131	-1.465909
H	3.728790	-2.072262	-1.229919
H	1.602963	0.036796	6.332820
H	0.668223	0.606958	4.955455
H	1.316874	1.760075	6.116462
H	-1.218582	-2.676811	-1.922688
H	-1.444115	1.238568	-3.665305
H	-2.241013	0.026352	1.891900
H	0.071887	-3.458082	-3.853243
H	-0.164439	0.439011	-5.610689
H	0.616056	-1.908299	-5.703610

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	1.719055
S2	C13	1.819840
S2	C15	1.743373
O3	C15	1.357357
O3	C16	1.364712
O4	C15	1.193718
N5	N6	1.311722
N5	C17	1.322130
N6	C25	1.308598
C7	C9	1.523356
C7	C8	1.527489
C7	H27	1.094660
C7	H26	1.094743
C8	H28	1.094705
C8	H29	1.094782
C8	C10	1.527225
C9	H30	1.094694
C9	C11	1.521062
C9	H31	1.094201
C10	H32	1.094952
C10	C12	1.523864
C10	H33	1.094920
C11	H35	1.093756
C11	C13	1.518796
C11	H34	1.094716
C12	C14	1.521352
C12	H37	1.094970
C12	H36	1.093986
C13	H39	1.090993
C13	H38	1.090342
C14	H40	1.091301
C14	H42	1.091982
C14	H41	1.092164
C16	C17	1.405313
C16	C21	1.366647
C17	C18	1.474687
C18	C19	1.393796
C18	C20	1.394010
C19	C22	1.387261
C19	H43	1.082443
C20	H44	1.082445
C20	C23	1.385468
C21	H45	1.081612
C21	C25	1.390805
C22	C24	1.387393
C22	H46	1.082201
C23	C24	1.388794
C23	H47	1.082227
C24	H48	1.082386

Solvation input


CPCM Dielectric	-0.02528019Eh
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	-1856.33167083	Eh
Nuclear Repulsion	2470.80143080	Eh
Electronic Energy	-4327.13310163	Eh
One Electron Energy	-7453.79675348	Eh
Two Electron Energy	3126.66365186	Eh
Potential Energy	-3706.93707301	Eh
Kinetic Energy	1850.60540218	Eh
Virial Ratio	2.00309427
Dispersion correction	-0.023906487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	54.45989	-51.80411	2.65578
y	4.00091	-5.49503	-1.49412
z	22.41961	-21.85180	0.56782
μ [Debye]			7.87875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33167083	Eh
Final Single Point Energy	-1856.35557732
CPCM Dielectric	-0.02528019	Eh
Nuclear Repulsion	2470.8014308	Eh
Dispersion correction	-0.023906487	Eh

Report data

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