pyridate_CONF445_octanol

Title:	pyridate_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375681
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_CONF445_octanol
Cl	-6.125191	-2.495707	-0.847201
S	0.833175	-1.467513	1.558025
O	-1.268254	-1.602091	0.181934
O	-1.306887	0.100723	1.652131
N	-3.704577	0.345280	-1.649442
N	-4.768241	-0.416143	-1.553296
C	4.416150	0.531728	1.966186
C	5.670692	0.255128	1.141870
C	3.173878	0.863688	1.146144
C	6.157051	1.437288	0.310667
C	1.921597	1.069845	1.992651
C	7.452845	1.165738	-0.450579
C	1.413372	-0.176752	2.701399
C	8.662879	0.920983	0.440529
C	-0.741710	-0.829582	1.161688
C	-2.444431	-1.204158	-0.384953
C	-2.549550	-0.006119	-1.110155
C	-1.423641	0.929418	-1.291614
C	-1.620237	2.285816	-1.038913
C	-0.175061	0.484698	-1.722558
C	-3.540267	-2.013172	-0.276461
C	-0.578285	3.183958	-1.204911
C	0.862930	1.389293	-1.894580
C	0.665765	2.737597	-1.631194
C	-4.689513	-1.552442	-0.909430
H	4.614821	1.353982	2.662878
H	4.223116	-0.347340	2.588086
H	5.490659	-0.600938	0.481680
H	6.462042	-0.057780	1.828531
H	2.996718	0.076018	0.405102
H	3.343508	1.777690	0.571686
H	6.296337	2.307327	0.962895
H	5.384954	1.722050	-0.409586
H	2.126335	1.817704	2.765700
H	1.121409	1.487539	1.376868
H	7.309546	0.307491	-1.114966
H	7.662480	2.017989	-1.102959
H	2.197063	-0.661992	3.284206
H	0.606867	0.052145	3.397429
H	8.836626	1.764588	1.112608
H	9.568482	0.785567	-0.153098
H	8.549532	0.028566	1.057595
H	-2.586668	2.635251	-0.698742
H	-0.011598	-0.560440	-1.952859
H	-3.513804	-2.944579	0.272644
H	-0.738193	4.234400	-0.999077
H	1.826431	1.038461	-2.240253
H	1.478547	3.440313	-1.761908

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	1.718951
S2	C15	1.744793
S2	C13	1.819340
O3	C15	1.354229
O3	C16	1.364956
O4	C15	1.193912
N5	C17	1.322270
N5	N6	1.311636
N6	C25	1.308410
C7	C8	1.526394
C7	H27	1.093975
C7	C9	1.525092
C7	H26	1.095879
C8	H29	1.093458
C8	H28	1.095952
C8	C10	1.524777
C9	H30	1.095880
C9	H31	1.092784
C9	C11	1.525543
C10	C12	1.527193
C10	H33	1.093612
C10	H32	1.096253
C11	H34	1.094904
C11	H35	1.092684
C11	C13	1.521388
C12	C14	1.522551
C12	H37	1.093562
C12	H36	1.094775
C13	H39	1.089634
C13	H38	1.090547
C14	H40	1.092496
C14	H41	1.091260
C14	H42	1.090883
C16	C21	1.366430
C16	C17	1.404374
C17	C18	1.475069
C18	C20	1.393715
C18	C19	1.393673
C19	C22	1.385597
C19	H43	1.082502
C20	C23	1.387555
C20	H44	1.082623
C21	H45	1.081543
C21	C25	1.390571
C22	H46	1.082297
C22	C24	1.388746
C23	C24	1.387865
C23	H47	1.082085
C24	H48	1.082363

Solvation input


CPCM Dielectric	-0.02506952Eh
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	-1856.33123945	Eh
Nuclear Repulsion	2439.93472025	Eh
Electronic Energy	-4296.26595970	Eh
One Electron Energy	-7391.84562232	Eh
Two Electron Energy	3095.57966261	Eh
Potential Energy	-3706.93666835	Eh
Kinetic Energy	1850.60542890	Eh
Virial Ratio	2.00309402
Dispersion correction	-0.025192117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.91986	-83.24718	2.67268
y	23.75139	-24.31398	-0.56259
z	12.45069	-11.25182	1.19887
μ [Debye]			7.58165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33123945	Eh
Final Single Point Energy	-1856.35643157
CPCM Dielectric	-0.02506952	Eh
Nuclear Repulsion	2439.93472025	Eh
Dispersion correction	-0.025192117	Eh

Report data

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