pyridate_CONF625_octanol

Title:	pyridate_CONF625_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375652
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_CONF625_octanol
Cl	-6.212030	-2.407610	-0.145354
S	0.321886	0.387600	2.005783
O	-1.882224	-0.032517	0.871636
O	-0.257735	-1.409837	0.140318
N	-3.481488	-0.809666	-2.280821
N	-4.558237	-1.437595	-1.873678
C	4.997423	-0.341228	1.175512
C	5.392892	1.022893	1.727711
C	3.947926	-0.292622	0.067930
C	6.505662	0.930779	2.766067
C	2.624766	0.368480	0.445908
C	6.861589	2.259009	3.426950
C	1.977265	-0.278139	1.659881
C	7.412247	3.303423	2.465509
C	-0.614920	-0.512957	0.842864
C	-2.773752	-0.507955	-0.045857
C	-2.594200	-0.327161	-1.426977
C	-1.426795	0.359036	-2.010467
C	-0.999875	1.597584	-1.535218
C	-0.740981	-0.246998	-3.061238
C	-3.895731	-1.150302	0.398613
C	0.106869	2.214691	-2.100100
C	0.368363	0.369779	-3.616924
C	0.797021	1.600044	-3.135288
C	-4.767534	-1.588994	-0.590656
H	4.647658	-0.978175	1.995053
H	5.888927	-0.838496	0.780288
H	4.523352	1.510784	2.182357
H	5.702199	1.668355	0.899017
H	3.745291	-1.311570	-0.275119
H	4.358192	0.239689	-0.795388
H	7.402217	0.506643	2.299914
H	6.205508	0.219245	3.542437
H	2.768371	1.433696	0.641577
H	1.949506	0.304763	-0.410245
H	5.977699	2.659590	3.933226
H	7.598602	2.074662	4.213210
H	1.901450	-1.362167	1.563104
H	2.541051	-0.078069	2.572249
H	6.668903	3.623200	1.733529
H	8.272734	2.918644	1.912827
H	7.741187	4.196733	2.999459
H	-1.539655	2.098337	-0.741382
H	-1.066088	-1.210947	-3.432001
H	-4.083019	-1.315237	1.451193
H	0.429316	3.178520	-1.728127
H	0.902074	-0.114187	-4.424500
H	1.666150	2.079155	-3.567535

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	1.719010
S2	C15	1.743843
S2	C13	1.817453
O3	C16	1.364792
O3	C15	1.355622
O4	C15	1.193962
N5	C17	1.322551
N5	N6	1.311277
N6	C25	1.308767
C7	H26	1.095301
C7	C9	1.526612
C7	H27	1.094649
C7	C8	1.523859
C8	C10	1.524771
C8	H28	1.095829
C8	H29	1.095000
C9	H31	1.094071
C9	C11	1.526655
C9	H30	1.094074
C10	C12	1.525662
C10	H32	1.095902
C10	H33	1.095045
C11	H35	1.092261
C11	C13	1.520232
C11	H34	1.092517
C12	C14	1.522627
C12	H36	1.094551
C12	H37	1.093333
C13	H39	1.091008
C13	H38	1.090977
C14	H42	1.091470
C14	H40	1.091152
C14	H41	1.092680
C16	C21	1.367114
C16	C17	1.404428
C17	C18	1.474504
C18	C20	1.393463
C18	C19	1.393601
C19	H43	1.082724
C19	C22	1.387370
C20	C23	1.385585
C20	H44	1.082755
C21	H45	1.081760
C21	C25	1.389656
C22	C24	1.387701
C22	H46	1.082267
C23	C24	1.388983
C23	H47	1.082243
C24	H48	1.082483

Solvation input


CPCM Dielectric	-0.02522001Eh
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	-1856.33226190	Eh
Nuclear Repulsion	2416.53398777	Eh
Electronic Energy	-4272.86624966	Eh
One Electron Energy	-7344.98373685	Eh
Two Electron Energy	3072.11748718	Eh
Potential Energy	-3706.93771355	Eh
Kinetic Energy	1850.60545165	Eh
Virial Ratio	2.00309456
Dispersion correction	-0.024404203	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.90104	-84.71618	2.18485
y	23.37958	-22.37085	1.00874
z	16.18514	-14.35812	1.82702
μ [Debye]			7.67991

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3322619	Eh
Final Single Point Energy	-1856.3566661
CPCM Dielectric	-0.02522001	Eh
Nuclear Repulsion	2416.53398777	Eh
Dispersion correction	-0.024404203	Eh

Report data

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