pyridate_CONF1027_octanol

Title:	pyridate_CONF1027_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375826
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_CONF1027_octanol
Cl	-4.912876	-2.883938	-2.910866
S	0.211350	-1.346894	2.298056
O	-1.768314	-1.450502	0.759190
O	0.066256	-0.624928	-0.253245
N	-3.622393	0.488313	-1.670006
N	-4.232996	-0.458812	-2.340539
C	4.394847	0.174707	0.456633
C	5.846377	0.598203	0.269639
C	4.254451	-1.109824	1.265993
C	5.988884	1.900331	-0.509236
C	2.829339	-1.651938	1.347056
C	7.431275	2.292833	-0.815210
C	1.889348	-0.693660	2.058492
C	8.276535	2.571373	0.419804
C	-0.468745	-1.066016	0.718115
C	-2.581012	-1.120805	-0.285515
C	-2.825687	0.213937	-0.650839
C	-2.198217	1.361890	0.029673
C	-2.189059	1.462567	1.419739
C	-1.592467	2.358120	-0.733919
C	-3.212670	-2.122433	-0.969170
C	-1.560804	2.535665	2.034843
C	-0.964022	3.426246	-0.114706
C	-0.940200	3.513715	1.271147
C	-4.052461	-1.709099	-1.996799
H	3.924933	0.038580	-0.523883
H	3.847990	0.988352	0.943588
H	6.391400	-0.197021	-0.251658
H	6.318342	0.695366	1.252523
H	4.642757	-0.951385	2.277703
H	4.885311	-1.884103	0.818981
H	5.503229	2.710650	0.046081
H	5.439853	1.811273	-1.452514
H	2.459232	-1.859276	0.340249
H	2.836572	-2.605252	1.880934
H	7.902260	1.502651	-1.408676
H	7.426299	3.182684	-1.451068
H	2.241438	-0.490346	3.072595
H	1.801569	0.268905	1.555192
H	7.826057	3.350020	1.039624
H	9.276753	2.910714	0.145644
H	8.398529	1.684872	1.043712
H	-2.688096	0.720041	2.029494
H	-1.594955	2.285887	-1.813947
H	-3.061001	-3.165666	-0.726425
H	-1.558654	2.606012	3.114715
H	-0.486437	4.188959	-0.716033
H	-0.441433	4.344157	1.753826

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	1.719325
S2	C13	1.816530
S2	C15	1.742881
O3	C16	1.364033
O3	C15	1.355875
O4	C15	1.193451
N5	N6	1.311296
N5	C17	1.322393
N6	C25	1.309186
C7	C8	1.523567
C7	H26	1.095793
C7	C9	1.524728
C7	H27	1.094621
C8	H29	1.094647
C8	H28	1.095984
C8	C10	1.523972
C9	H31	1.094218
C9	H30	1.095190
C9	C11	1.526893
C10	H32	1.095835
C10	H33	1.095052
C10	C12	1.525834
C11	C13	1.519217
C11	H35	1.092651
C11	H34	1.092533
C12	H37	1.093698
C12	H36	1.094722
C12	C14	1.522271
C13	H38	1.092570
C13	H39	1.089746
C14	H41	1.091216
C14	H42	1.090884
C14	H40	1.092428
C16	C21	1.367346
C16	C17	1.405298
C17	C18	1.474656
C18	C20	1.393729
C18	C19	1.393737
C19	C22	1.387298
C19	H43	1.082674
C20	C23	1.385374
C20	H44	1.082444
C21	H45	1.081787
C21	C25	1.390005
C22	C24	1.387430
C22	H46	1.082163
C23	C24	1.388815
C23	H47	1.082318
C24	H48	1.082304

Solvation input


CPCM Dielectric	-0.02521006Eh
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	-1856.33261271	Eh
Nuclear Repulsion	2394.59072026	Eh
Electronic Energy	-4250.92333297	Eh
One Electron Energy	-7301.37310258	Eh
Two Electron Energy	3050.44976960	Eh
Potential Energy	-3706.94130269	Eh
Kinetic Energy	1850.60868998	Eh
Virial Ratio	2.00309299
Dispersion correction	-0.022708710	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.92518	-80.91332	2.01186
y	24.67528	-25.24387	-0.56859
z	16.09528	-13.90629	2.18898
μ [Debye]			7.69394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33261271	Eh
Final Single Point Energy	-1856.35532142
CPCM Dielectric	-0.02521006	Eh
Nuclear Repulsion	2394.59072026	Eh
Dispersion correction	-0.022708710	Eh

Report data

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