pyridate_CONF477_octanol

Title:	pyridate_CONF477_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375673
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_CONF477_octanol
Cl	-6.168244	-2.274543	-0.994048
S	0.239908	-0.888880	2.543708
O	-1.904616	-0.759866	1.235448
O	-0.252655	-1.770036	0.087821
N	-3.280456	-0.001356	-2.023126
N	-4.388640	-0.702338	-2.004427
C	4.519173	0.482566	-0.298385
C	4.640349	1.904227	0.246453
C	3.942521	-0.541926	0.676957
C	5.501191	2.040657	1.500990
C	2.520261	-0.210476	1.112494
C	6.937210	1.541631	1.357864
C	1.927179	-1.292449	1.998663
C	7.733186	2.260333	0.277982
C	-0.640679	-1.222419	1.075175
C	-2.730829	-0.752891	0.149553
C	-2.451488	0.015407	-0.993084
C	-1.243258	0.849872	-1.138608
C	-0.486005	0.746120	-2.304183
C	-0.854389	1.748020	-0.146282
C	-3.885220	-1.483705	0.191900
C	0.651323	1.519959	-2.469405
C	0.279962	2.527982	-0.320927
C	1.037306	2.412597	-1.478085
C	-4.688162	-1.402033	-0.940041
H	5.500614	0.134295	-0.633442
H	3.891969	0.505132	-1.195738
H	3.644960	2.304004	0.462698
H	5.040079	2.544821	-0.545278
H	4.587437	-0.634959	1.556458
H	3.949454	-1.524367	0.195084
H	5.023688	1.513848	2.333035
H	5.521461	3.095416	1.794482
H	2.498918	0.738362	1.653598
H	1.898705	-0.077338	0.223515
H	7.445144	1.666543	2.318306
H	6.943508	0.465751	1.159426
H	1.919283	-2.271049	1.517749
H	2.493342	-1.395547	2.926402
H	7.323447	2.087947	-0.718754
H	8.770794	1.922663	0.261118
H	7.743903	3.339956	0.444714
H	-0.780002	0.046783	-3.076286
H	-1.445597	1.864224	0.753201
H	-4.147015	-2.091340	1.047624
H	1.238096	1.424690	-3.373795
H	0.571286	3.228111	0.451142
H	1.925452	3.017438	-1.608774

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	1.718963
S2	C15	1.744497
S2	C13	1.818468
O3	C15	1.355426
O3	C16	1.364494
O4	C15	1.193866
N5	C17	1.322292
N5	N6	1.311410
N6	C25	1.308512
C7	H26	1.093975
C7	H27	1.095051
C7	C9	1.527548
C7	C8	1.527302
C8	H29	1.094067
C8	H28	1.094250
C8	C10	1.527588
C9	C11	1.523934
C9	H31	1.094276
C9	H30	1.094575
C10	H32	1.094457
C10	H33	1.095018
C10	C12	1.526978
C11	H34	1.092494
C11	C13	1.519114
C11	H35	1.092859
C12	H36	1.093640
C12	C14	1.521925
C12	H37	1.094045
C13	H39	1.091728
C13	H38	1.090412
C14	H42	1.092474
C14	H40	1.091369
C14	H41	1.091300
C16	C21	1.366931
C16	C17	1.404967
C17	C18	1.475577
C18	C20	1.393772
C18	C19	1.393830
C19	C22	1.385511
C19	H43	1.082428
C20	C23	1.387658
C20	H44	1.082636
C21	C25	1.390207
C21	H45	1.081675
C22	C24	1.388705
C22	H46	1.082266
C23	H47	1.082193
C23	C24	1.387767
C24	H48	1.082458

Solvation input


CPCM Dielectric	-0.02492838Eh
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	-1856.33078668	Eh
Nuclear Repulsion	2471.98395777	Eh
Electronic Energy	-4328.31474445	Eh
One Electron Energy	-7455.89295485	Eh
Two Electron Energy	3127.57821041	Eh
Potential Energy	-3706.93147155	Eh
Kinetic Energy	1850.60068487	Eh
Virial Ratio	2.00309635
Dispersion correction	-0.027018395	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.60509	-82.54202	2.06307
y	23.77787	-23.63087	0.14699
z	8.65716	-6.51363	2.14353
μ [Debye]			7.57122

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33078668	Eh
Final Single Point Energy	-1856.35780507
CPCM Dielectric	-0.02492838	Eh
Nuclear Repulsion	2471.98395777	Eh
Dispersion correction	-0.027018395	Eh

Report data

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