pyridate_CONF118_octanol

Title:	pyridate_CONF118_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375815
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_CONF118_octanol
Cl	-6.232207	-1.564045	-0.364373
S	0.991693	-2.766568	0.474261
O	-1.194478	-1.892697	-0.383505
O	-0.676317	-1.047739	1.635875
N	-3.389587	0.964356	-0.683896
N	-4.567980	0.396446	-0.589766
C	3.721934	1.009861	1.364761
C	4.715939	0.731833	0.241240
C	2.593193	-0.013091	1.468902
C	5.793855	1.801288	0.079466
C	3.069067	-1.423844	1.785047
C	5.284684	3.145344	-0.428088
C	1.956428	-2.439643	1.984364
C	6.398956	4.166004	-0.603261
C	-0.401754	-1.744344	0.705963
C	-2.328502	-1.133491	-0.446235
C	-2.274118	0.255296	-0.636940
C	-1.010178	1.000755	-0.784320
C	-0.035945	0.587034	-1.691297
C	-0.805033	2.158601	-0.036526
C	-3.546568	-1.745418	-0.351091
C	1.124035	1.330370	-1.852194
C	0.361006	2.891369	-0.192566
C	1.325500	2.481355	-1.103491
C	-4.647923	-0.902039	-0.447901
H	3.271032	1.995897	1.223225
H	4.260013	1.060359	2.318200
H	4.173437	0.616241	-0.704707
H	5.209661	-0.227231	0.420666
H	2.031782	-0.013906	0.529077
H	1.892961	0.310360	2.244445
H	6.554452	1.432371	-0.616385
H	6.309113	1.945157	1.036138
H	3.742897	-1.788033	1.006104
H	3.653111	-1.413509	2.711491
H	4.773743	2.995719	-1.384998
H	4.534574	3.549312	0.257296
H	2.371214	-3.409863	2.260034
H	1.267015	-2.149753	2.777801
H	6.906401	4.366908	0.342657
H	6.016753	5.117309	-0.976893
H	7.153482	3.815390	-1.310774
H	-0.189191	-0.295665	-2.298916
H	-1.555905	2.481860	0.673072
H	-3.641290	-2.812704	-0.201926
H	1.869299	1.010371	-2.568740
H	0.515353	3.786061	0.396540
H	2.232520	3.058585	-1.229210

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	1.719065
S2	C13	1.821539
S2	C15	1.743652
O3	C16	1.366140
O3	C15	1.355493
O4	C15	1.193893
N5	N6	1.311485
N5	C17	1.322589
N6	C25	1.308656
C7	H27	1.095958
C7	C9	1.526870
C7	C8	1.525662
C7	H26	1.093440
C8	H28	1.096579
C8	H29	1.093508
C8	C10	1.527026
C9	C11	1.522047
C9	H30	1.094739
C9	H31	1.093806
C10	H32	1.094905
C10	C12	1.524255
C10	H33	1.096089
C11	C13	1.519717
C11	H35	1.095223
C11	H34	1.092443
C12	H37	1.093438
C12	H36	1.095046
C12	C14	1.521195
C13	H38	1.090582
C13	H39	1.090353
C14	H41	1.091174
C14	H42	1.092160
C14	H40	1.092073
C16	C21	1.366452
C16	C17	1.402874
C17	C18	1.474779
C18	C19	1.393880
C18	C20	1.393516
C19	C22	1.387080
C19	H43	1.082517
C20	C23	1.385981
C20	H44	1.082513
C21	H45	1.081814
C21	C25	1.390555
C22	C24	1.387772
C22	H46	1.082246
C23	H47	1.082286
C23	C24	1.388576
C24	H48	1.082444

Solvation input


CPCM Dielectric	-0.02514034Eh
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	-1856.33172913	Eh
Nuclear Repulsion	2494.64034961	Eh
Electronic Energy	-4350.97207874	Eh
One Electron Energy	-7501.45486872	Eh
Two Electron Energy	3150.48278998	Eh
Potential Energy	-3706.93737896	Eh
Kinetic Energy	1850.60564983	Eh
Virial Ratio	2.00309417
Dispersion correction	-0.027363359	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.12716	-74.57032	2.55684
y	26.02770	-27.57876	-1.55106
z	6.95873	-6.66693	0.29180
μ [Debye]			7.63741

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33172913	Eh
Final Single Point Energy	-1856.35909249
CPCM Dielectric	-0.02514034	Eh
Nuclear Repulsion	2494.64034961	Eh
Dispersion correction	-0.027363359	Eh

Report data

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