pyridate_CONF801_octanol

Title:	pyridate_CONF801_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375633
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_CONF801_octanol
Cl	-5.860800	-0.034171	1.236606
S	1.164621	-2.155753	-0.060065
O	-1.296536	-1.674013	-0.151206
O	-0.050718	0.200534	-0.218125
N	-3.776130	0.247185	-1.950427
N	-4.723736	0.353417	-1.049767
C	4.504867	1.002686	2.653134
C	5.749771	1.881672	2.611083
C	4.154043	0.413351	1.292671
C	6.201194	2.400502	3.973347
C	2.899793	-0.452687	1.330181
C	5.206661	3.332833	4.656100
C	2.608989	-1.055986	-0.032653
C	5.723879	3.869845	5.981954
C	-0.125520	-0.989237	-0.155197
C	-2.440241	-0.988468	-0.441983
C	-2.655599	-0.409567	-1.703291
C	-1.662414	-0.461471	-2.792182
C	-1.037268	-1.655981	-3.146551
C	-1.347921	0.707449	-3.483049
C	-3.418214	-0.894919	0.507880
C	-0.098344	-1.673829	-4.167329
C	-0.406287	0.684989	-4.499248
C	0.224023	-0.504451	-4.840892
C	-4.561761	-0.204390	0.122915
H	3.650344	1.576642	3.023908
H	4.659546	0.189485	3.371001
H	5.573137	2.729660	1.940056
H	6.569681	1.310398	2.163612
H	4.996811	-0.182538	0.926288
H	4.015097	1.223234	0.568815
H	7.151919	2.929706	3.850859
H	6.413414	1.551096	4.632431
H	3.026624	-1.255154	2.061677
H	2.049655	0.146711	1.664611
H	4.976798	4.168689	3.987292
H	4.260180	2.812797	4.826980
H	2.478736	-0.295611	-0.803642
H	3.433240	-1.695750	-0.354605
H	5.934785	3.059615	6.683283
H	4.998157	4.531957	6.457243
H	6.647674	4.437255	5.850012
H	-1.294218	-2.582034	-2.648231
H	-1.828181	1.639346	-3.213526
H	-3.301494	-1.320848	1.495245
H	0.378588	-2.606982	-4.437300
H	-0.161589	1.599890	-5.022962
H	0.962508	-0.519752	-5.632156

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	1.719530
S2	C15	1.741917
S2	C13	1.815609
O3	C16	1.364765
O3	C15	1.356544
O4	C15	1.193780
N5	C17	1.322115
N5	N6	1.311652
N6	C25	1.308651
C7	H26	1.094124
C7	H27	1.095698
C7	C9	1.523566
C7	C8	1.524523
C8	C10	1.526018
C8	H28	1.095701
C8	H29	1.094914
C9	C11	1.524655
C9	H31	1.095073
C9	H30	1.095253
C10	C12	1.524627
C10	H32	1.094960
C10	H33	1.095865
C11	H34	1.093218
C11	C13	1.518504
C11	H35	1.092637
C12	C14	1.521113
C12	H37	1.093373
C12	H36	1.094896
C13	H38	1.090670
C13	H39	1.091944
C14	H42	1.092136
C14	H40	1.092161
C14	H41	1.091313
C16	C21	1.366537
C16	C17	1.404423
C17	C18	1.474718
C18	C20	1.393764
C18	C19	1.394001
C19	C22	1.387042
C19	H43	1.082553
C20	C23	1.385583
C20	H44	1.082462
C21	H45	1.081632
C21	C25	1.390226
C22	C24	1.387463
C22	H46	1.082184
C23	H47	1.082219
C23	C24	1.388805
C24	H48	1.082448

Solvation input


CPCM Dielectric	-0.02522549Eh
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	-1856.33451790	Eh
Nuclear Repulsion	2351.27609929	Eh
Electronic Energy	-4207.61061719	Eh
One Electron Energy	-7214.70990778	Eh
Two Electron Energy	3007.09929059	Eh
Potential Energy	-3706.94367488	Eh
Kinetic Energy	1850.60915697	Eh
Virial Ratio	2.00309377
Dispersion correction	-0.021811928	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.70600	-76.03293	2.67307
y	22.18244	-23.47949	-1.29705
z	27.76994	-27.10889	0.66105
μ [Debye]			7.73668

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3345179	Eh
Final Single Point Energy	-1856.35632983
CPCM Dielectric	-0.02522549	Eh
Nuclear Repulsion	2351.27609929	Eh
Dispersion correction	-0.021811928	Eh

Report data

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