pyridate_CONF1183_octanol

Title:	pyridate_CONF1183_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375814
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_CONF1183_octanol
Cl	-5.876956	0.301275	1.098693
S	1.211123	-1.922738	0.273277
O	-1.251173	-1.461022	0.118486
O	-0.005071	0.361122	-0.325309
N	-3.723508	0.056424	-2.043751
N	-4.692995	0.301181	-1.195984
C	4.735346	1.809018	1.825148
C	5.238900	1.098834	3.078151
C	4.277982	0.864099	0.717540
C	5.843541	2.034975	4.121265
C	3.046181	0.040086	1.079641
C	4.852155	3.022416	4.727737
C	2.656010	-0.875839	-0.065822
C	5.468375	3.867390	5.832985
C	-0.080432	-0.793376	-0.031627
C	-2.397992	-0.859181	-0.312380
C	-2.597057	-0.520545	-1.661830
C	-1.581037	-0.744585	-2.706563
C	-1.270061	0.292823	-3.583623
C	-0.925072	-1.968106	-2.830353
C	-3.400175	-0.617647	0.586040
C	-0.299236	0.115815	-4.556042
C	0.044754	-2.140943	-3.807199
C	0.364883	-1.099204	-4.665840
C	-4.547323	-0.032936	0.061204
H	5.538860	2.441400	1.433088
H	3.913333	2.486072	2.077031
H	5.993455	0.361778	2.783904
H	4.426748	0.531031	3.542815
H	5.101230	0.192558	0.450369
H	4.057841	1.449220	-0.180674
H	6.679188	2.586668	3.675862
H	6.276275	1.432088	4.926467
H	3.236615	-0.564983	1.968512
H	2.219150	0.711068	1.324170
H	4.455872	3.682479	3.951390
H	3.993465	2.471312	5.124766
H	2.470094	-0.327783	-0.990465
H	3.454207	-1.590988	-0.275662
H	5.835628	3.245316	6.651816
H	4.745685	4.568811	6.252818
H	6.313243	4.451480	5.462373
H	-1.774500	1.246061	-3.491502
H	-1.179827	-2.798183	-2.183951
H	-3.299125	-0.859200	1.635553
H	-0.055791	0.930816	-5.225197
H	0.546700	-3.095414	-3.898341
H	1.127162	-1.234643	-5.422262

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	1.719303
S2	C15	1.742567
S2	C13	1.816228
O3	C15	1.356068
O3	C16	1.364937
O4	C15	1.193647
N5	C17	1.321987
N5	N6	1.310923
N6	C25	1.308960
C7	H26	1.095104
C7	H27	1.094327
C7	C8	1.525760
C7	C9	1.526057
C8	H28	1.095074
C8	H29	1.094488
C8	C10	1.526446
C9	C11	1.525598
C9	H31	1.094357
C9	H30	1.095484
C10	C12	1.525023
C10	H32	1.095927
C10	H33	1.095026
C11	H34	1.092001
C11	C13	1.517642
C11	H35	1.092699
C12	C14	1.521605
C12	H37	1.094850
C12	H36	1.093361
C13	H38	1.090823
C13	H39	1.092057
C14	H42	1.091932
C14	H40	1.091941
C14	H41	1.091115
C16	C21	1.367431
C16	C17	1.405460
C17	C18	1.474435
C18	C20	1.393778
C18	C19	1.393612
C19	C22	1.385436
C19	H43	1.082408
C20	H44	1.082480
C20	C23	1.387322
C21	C25	1.390427
C21	H45	1.081682
C22	H46	1.082248
C22	C24	1.389022
C23	C24	1.387432
C23	H47	1.082253
C24	H48	1.082399

Solvation input


CPCM Dielectric	-0.02504347Eh
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	-1856.33270995	Eh
Nuclear Repulsion	2371.55596169	Eh
Electronic Energy	-4227.88867165	Eh
One Electron Energy	-7255.24048808	Eh
Two Electron Energy	3027.35181644	Eh
Potential Energy	-3706.94088300	Eh
Kinetic Energy	1850.60817305	Eh
Virial Ratio	2.00309333
Dispersion correction	-0.022442039	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.25605	-74.56844	2.68761
y	20.52610	-21.66160	-1.13550
z	26.12456	-25.29309	0.83147
μ [Debye]			7.71132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33270995	Eh
Final Single Point Energy	-1856.35515199
CPCM Dielectric	-0.02504347	Eh
Nuclear Repulsion	2371.55596169	Eh
Dispersion correction	-0.022442039	Eh

Report data

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