pyridate_CONF75_octanol

Title:	pyridate_CONF75_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375636
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_CONF75_octanol
Cl	-6.393028	-1.510869	-0.305913
S	0.850422	-2.903971	0.315650
O	-1.376930	-1.981908	-0.372473
O	-0.570599	-0.982962	1.478923
N	-3.492327	0.942854	-0.670315
N	-4.683646	0.406531	-0.564154
C	5.020337	0.174302	1.523674
C	4.534167	1.421449	0.794994
C	3.911078	-0.712037	2.081786
C	5.676731	2.339503	0.377899
C	2.916940	-1.186765	1.025405
C	5.218758	3.563363	-0.405872
C	2.059046	-2.328101	1.544122
C	6.366226	4.480883	-0.799533
C	-0.455143	-1.780824	0.599422
C	-2.477983	-1.176946	-0.417291
C	-2.391781	0.209945	-0.620908
C	-1.116042	0.934224	-0.771238
C	-0.131021	0.491648	-1.651624
C	-0.902144	2.093247	-0.027881
C	-3.712282	-1.755788	-0.307087
C	1.054162	1.201297	-1.780370
C	0.286317	2.793987	-0.154292
C	1.266749	2.349860	-1.031134
C	-4.793685	-0.887870	-0.403045
H	5.675098	0.472680	2.348513
H	5.642697	-0.417218	0.843525
H	3.836819	1.973748	1.435225
H	3.965689	1.131866	-0.094574
H	3.371267	-0.179014	2.870471
H	4.370687	-1.581472	2.562589
H	6.394154	1.773394	-0.226859
H	6.224470	2.664277	1.269446
H	2.277515	-0.359458	0.709921
H	3.454198	-1.524633	0.135289
H	4.687778	3.238631	-1.306428
H	4.491309	4.124687	0.188990
H	2.670233	-3.205131	1.763743
H	1.530240	-2.071606	2.461695
H	6.894300	4.856695	0.079136
H	6.012973	5.345656	-1.363517
H	7.096559	3.960712	-1.422570
H	-0.290523	-0.389694	-2.259647
H	-1.661603	2.438078	0.661651
H	-3.831922	-2.819632	-0.151075
H	1.811680	0.856720	-2.472106
H	0.447570	3.688173	0.433506
H	2.193787	2.899639	-1.130656

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	1.719145
S2	C13	1.817014
S2	C15	1.745418
O3	C16	1.364658
O3	C15	1.354513
O4	C15	1.193078
N5	C17	1.323177
N5	N6	1.310784
N6	C25	1.309022
C7	C8	1.524044
C7	C9	1.525628
C7	H26	1.094578
C7	H27	1.095368
C8	C10	1.523891
C8	H28	1.096004
C8	H29	1.094695
C9	H31	1.094682
C9	H30	1.094319
C9	C11	1.526309
C10	H32	1.095859
C10	H33	1.095606
C10	C12	1.523768
C11	H35	1.093210
C11	H34	1.092168
C11	C13	1.519111
C12	H36	1.094711
C12	C14	1.521018
C12	H37	1.094590
C13	H39	1.089663
C13	H38	1.091313
C14	H41	1.091191
C14	H42	1.091851
C14	H40	1.091859
C16	C17	1.404406
C16	C21	1.367734
C17	C18	1.474683
C18	C19	1.393276
C18	C20	1.393437
C19	C22	1.387385
C19	H43	1.082542
C20	C23	1.385444
C20	H44	1.082193
C21	H45	1.081858
C21	C25	1.389936
C22	C24	1.387712
C22	H46	1.082158
C23	H47	1.082163
C23	C24	1.388289
C24	H48	1.082387

Solvation input


CPCM Dielectric	-0.02504829Eh
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	-1856.33329437	Eh
Nuclear Repulsion	2453.49356517	Eh
Electronic Energy	-4309.82685954	Eh
One Electron Energy	-7418.99084339	Eh
Two Electron Energy	3109.16398385	Eh
Potential Energy	-3706.94462296	Eh
Kinetic Energy	1850.61132859	Eh
Virial Ratio	2.00309193
Dispersion correction	-0.025379223	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.91562	-78.34952	2.56610
y	27.35882	-28.89647	-1.53764
z	7.18688	-6.99037	0.19652
μ [Debye]			7.62024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33329437	Eh
Final Single Point Energy	-1856.35867359
CPCM Dielectric	-0.02504829	Eh
Nuclear Repulsion	2453.49356517	Eh
Dispersion correction	-0.025379223	Eh

Report data

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