pyridate_CONF159_octanol

Title:	pyridate_CONF159_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375791
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_CONF159_octanol
Cl	-6.151342	-2.270520	-1.144759
S	0.969098	-2.140624	0.992500
O	-1.220253	-1.795396	-0.181598
O	-1.118169	-0.698081	1.782797
N	-3.710322	0.662879	-1.093875
N	-4.785761	-0.080996	-1.188554
C	3.900891	1.542318	1.206504
C	4.981603	1.723417	0.143359
C	3.346209	0.126227	1.310732
C	6.261284	0.939045	0.413031
C	2.177299	0.033514	2.282131
C	7.347247	1.129423	-0.643590
C	1.660735	-1.379794	2.493061
C	7.889299	2.548887	-0.740122
C	-0.611535	-1.405318	0.965311
C	-2.417800	-1.226464	-0.504409
C	-2.534296	0.145552	-0.780911
C	-1.399012	1.084584	-0.718148
C	-1.556722	2.292161	-0.040538
C	-0.184021	0.799637	-1.339401
C	-3.526544	-2.019788	-0.601491
C	-0.511429	3.199005	0.022741
C	0.856933	1.714904	-1.280519
C	0.697320	2.912959	-0.598099
C	-4.698702	-1.367935	-0.969556
H	3.075249	2.226607	0.987056
H	4.295549	1.851026	2.180715
H	5.214846	2.789340	0.070672
H	4.580282	1.435288	-0.835453
H	4.130729	-0.565701	1.632357
H	3.028266	-0.209648	0.317955
H	6.029298	-0.127686	0.479211
H	6.658263	1.223539	1.394426
H	2.488325	0.405202	3.263736
H	1.362387	0.684892	1.954531
H	8.175095	0.450623	-0.420105
H	6.960453	0.819573	-1.619732
H	2.470688	-2.050693	2.786199
H	0.908620	-1.428758	3.280335
H	8.279580	2.890598	0.221167
H	7.128063	3.262531	-1.058481
H	8.705185	2.608438	-1.462518
H	-2.496446	2.515923	0.447879
H	-0.051726	-0.118514	-1.897383
H	-3.492848	-3.081338	-0.396454
H	-0.641787	4.131011	0.557069
H	1.793188	1.492453	-1.775795
H	1.511700	3.624542	-0.553951

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	1.719162
S2	C13	1.819040
S2	C15	1.743506
O3	C15	1.355765
O3	C16	1.364555
O4	C15	1.193795
N5	C17	1.322350
N5	N6	1.311062
N6	C25	1.308339
C7	H27	1.095510
C7	H26	1.094575
C7	C8	1.526765
C7	C9	1.524418
C8	H28	1.093562
C8	H29	1.096426
C8	C10	1.524974
C9	H30	1.094385
C9	C11	1.522683
C9	H31	1.095220
C10	H33	1.096205
C10	H32	1.093669
C10	C12	1.527091
C11	C13	1.519464
C11	H34	1.094732
C11	H35	1.093479
C12	H37	1.094746
C12	H36	1.093639
C12	C14	1.522503
C13	H38	1.091815
C13	H39	1.089897
C14	H41	1.090926
C14	H42	1.091363
C14	H40	1.092320
C16	C17	1.404440
C16	C21	1.366785
C17	C18	1.474649
C18	C20	1.394042
C18	C19	1.393653
C19	H43	1.082452
C19	C22	1.385283
C20	C23	1.387359
C20	H44	1.082519
C21	H45	1.081695
C21	C25	1.390805
C22	H46	1.082190
C22	C24	1.388646
C23	C24	1.387987
C23	H47	1.082292
C24	H48	1.082365

Solvation input


CPCM Dielectric	-0.02510890Eh
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	-1856.33228215	Eh
Nuclear Repulsion	2454.00338480	Eh
Electronic Energy	-4310.33566695	Eh
One Electron Energy	-7419.99699602	Eh
Two Electron Energy	3109.66132907	Eh
Potential Energy	-3706.93606386	Eh
Kinetic Energy	1850.60378171	Eh
Virial Ratio	2.00309548
Dispersion correction	-0.025779143	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	83.42962	-80.69613	2.73348
y	26.48711	-27.48598	-0.99887
z	10.37697	-9.59668	0.78029
μ [Debye]			7.65859

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33228215	Eh
Final Single Point Energy	-1856.35806129
CPCM Dielectric	-0.0251089	Eh
Nuclear Repulsion	2454.0033848	Eh
Dispersion correction	-0.025779143	Eh

Report data

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