pyridate_CONF993_octanol

Title:	pyridate_CONF993_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375621
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_CONF993_octanol
Cl	-5.644653	-1.983433	-1.414444
S	0.633259	-2.114009	2.277388
O	-1.422050	-1.171511	1.221825
O	0.096868	-1.799981	-0.316289
N	-3.072967	0.832544	-1.296368
N	-4.096948	0.075708	-1.598518
C	4.733437	-0.253025	0.639055
C	4.960049	0.723126	-0.511310
C	3.397540	-0.990483	0.604869
C	3.946660	1.858257	-0.576308
C	3.365928	-2.117182	1.626852
C	4.214742	2.871938	-1.686281
C	2.106224	-2.964279	1.628636
C	5.500153	3.667855	-1.508036
C	-0.229844	-1.676554	0.825154
C	-2.306892	-0.761955	0.264460
C	-2.177741	0.473732	-0.387540
C	-1.089526	1.439029	-0.144193
C	-0.590845	2.173308	-1.221729
C	-0.594280	1.690688	1.135786
C	-3.375256	-1.563368	-0.029361
C	0.384346	3.136185	-1.023761
C	0.384114	2.655540	1.327929
C	0.875013	3.380488	0.252147
C	-4.255179	-1.068957	-0.983511
H	4.827966	0.278987	1.592109
H	5.541752	-0.991500	0.628082
H	4.945546	0.173732	-1.459541
H	5.969932	1.132084	-0.415520
H	3.231658	-1.403425	-0.395909
H	2.575906	-0.292236	0.792723
H	3.921127	2.377668	0.389021
H	2.945596	1.442755	-0.719798
H	4.196685	-2.801736	1.427616
H	3.539505	-1.718585	2.630754
H	4.233978	2.356235	-2.651722
H	3.373177	3.568741	-1.736866
H	1.872634	-3.356209	0.638201
H	2.230043	-3.822771	2.289637
H	5.613991	4.413596	-2.296683
H	6.387554	3.033966	-1.536501
H	5.507073	4.199365	-0.553619
H	-0.966666	1.988006	-2.219332
H	-0.990838	1.172712	1.998331
H	-3.519110	-2.521324	0.452293
H	0.763052	3.695989	-1.869036
H	0.753687	2.846957	2.326859
H	1.637241	4.133314	0.406329

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	1.718315
S2	C13	1.820292
S2	C15	1.745078
O3	C16	1.366466
O3	C15	1.354168
O4	C15	1.193678
N5	C17	1.325196
N5	N6	1.308676
N6	C25	1.309018
C7	C8	1.525635
C7	H27	1.094915
C7	C9	1.526314
C7	H26	1.095575
C8	C10	1.523058
C8	H29	1.093749
C8	H28	1.095986
C9	H31	1.094496
C9	H30	1.095260
C9	C11	1.521479
C10	H32	1.096494
C10	H33	1.093325
C10	C12	1.526911
C11	C13	1.518035
C11	H35	1.093996
C11	H34	1.094745
C12	C14	1.522346
C12	H36	1.094713
C12	H37	1.093766
C13	H39	1.090533
C13	H38	1.090475
C14	H42	1.092457
C14	H40	1.091354
C14	H41	1.090920
C16	C21	1.367478
C16	C17	1.403106
C17	C18	1.474865
C18	C19	1.396042
C18	C20	1.395330
C19	C22	1.384674
C19	H43	1.082030
C20	C23	1.387484
C20	H44	1.081453
C21	C25	1.388924
C21	H45	1.081834
C22	C24	1.388661
C22	H46	1.082261
C23	C24	1.387025
C23	H47	1.082167
C24	H48	1.082363

Solvation input


CPCM Dielectric	-0.02478507Eh
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	-1856.33070817	Eh
Nuclear Repulsion	2488.12906252	Eh
Electronic Energy	-4344.45977069	Eh
One Electron Energy	-7488.57388604	Eh
Two Electron Energy	3144.11411535	Eh
Potential Energy	-3706.93407080	Eh
Kinetic Energy	1850.60336263	Eh
Virial Ratio	2.00309485
Dispersion correction	-0.025894168	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.90925	-69.89938	2.00986
y	21.39297	-22.44977	-1.05680
z	1.60135	0.31705	1.91840
μ [Debye]			7.55588

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33070817	Eh
Final Single Point Energy	-1856.35660234
CPCM Dielectric	-0.02478507	Eh
Nuclear Repulsion	2488.12906252	Eh
Dispersion correction	-0.025894168	Eh

Report data

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