pyridate_CONF410_octanol

Title:	pyridate_CONF410_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375691
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_CONF410_octanol
Cl	-6.190578	-1.848964	-0.977842
S	1.119192	-2.218924	0.556116
O	-1.193993	-1.752764	-0.295198
O	-0.874919	-0.992597	1.802535
N	-3.591529	0.929632	-0.662106
N	-4.709347	0.258240	-0.801867
C	4.178310	0.084951	0.948856
C	4.983489	0.717829	-0.179553
C	4.197130	-1.437394	0.893098
C	5.058343	2.236580	-0.095632
C	3.425787	-2.125807	2.015880
C	5.836115	2.865240	-1.244788
C	1.948347	-1.769300	2.114494
C	5.931306	4.379594	-1.140000
C	-0.460804	-1.543871	0.827490
C	-2.373899	-1.084704	-0.438791
C	-2.431289	0.317608	-0.497784
C	-1.244751	1.181098	-0.346914
C	-0.083056	0.956148	-1.083257
C	-1.292713	2.244484	0.552787
C	-3.528877	-1.802381	-0.579687
C	1.019556	1.780708	-0.910316
C	-0.187073	3.060751	0.726611
C	0.972454	2.828236	-0.001409
C	-4.681584	-1.049984	-0.774207
H	3.148731	0.454533	0.898667
H	4.575030	0.416666	1.914902
H	4.544572	0.426920	-1.140601
H	5.999496	0.307544	-0.175530
H	5.234127	-1.782415	0.940640
H	3.823346	-1.769821	-0.081295
H	5.520488	2.524683	0.855183
H	4.044555	2.652304	-0.075540
H	3.533200	-3.209552	1.922444
H	3.870720	-1.860614	2.979037
H	6.843770	2.438943	-1.276868
H	5.362525	2.593915	-2.193629
H	1.480304	-2.316983	2.931809
H	1.804916	-0.703529	2.288061
H	6.495588	4.805623	-1.971158
H	6.429312	4.684388	-0.217077
H	4.942002	4.842470	-1.145889
H	-0.038567	0.155433	-1.810725
H	-2.191459	2.422193	1.129591
H	-3.540124	-2.883160	-0.537358
H	1.915877	1.604042	-1.491155
H	-0.229634	3.877442	1.435617
H	1.835999	3.466220	0.136800

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	1.719564
S2	C15	1.739462
S2	C13	1.821593
O3	C15	1.357067
O3	C16	1.363489
O4	C15	1.194197
N5	N6	1.311418
N5	C17	1.322018
N6	C25	1.308811
C7	H26	1.095054
C7	H27	1.095749
C7	C9	1.523482
C7	C8	1.523862
C8	C10	1.522909
C8	H28	1.095851
C8	H29	1.095728
C9	H31	1.095292
C9	H30	1.093921
C9	C11	1.526277
C10	H32	1.095733
C10	H33	1.095900
C10	C12	1.523385
C11	H34	1.093056
C11	C13	1.523040
C11	H35	1.093601
C12	C14	1.520957
C12	H36	1.094590
C12	H37	1.094625
C13	H39	1.089296
C13	H38	1.089507
C14	H41	1.092106
C14	H40	1.091210
C14	H42	1.092251
C16	C21	1.367072
C16	C17	1.404725
C17	C18	1.475212
C18	C19	1.393678
C18	C20	1.393755
C19	C22	1.387646
C19	H43	1.082743
C20	H44	1.082602
C20	C23	1.385260
C21	C25	1.390206
C21	H45	1.081666
C22	H46	1.082578
C22	C24	1.387676
C23	C24	1.388733
C23	H47	1.082352
C24	H48	1.082513

Solvation input


CPCM Dielectric	-0.02564413Eh
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	-1856.33200553	Eh
Nuclear Repulsion	2465.83962910	Eh
Electronic Energy	-4322.17163464	Eh
One Electron Energy	-7443.52098198	Eh
Two Electron Energy	3121.34934735	Eh
Potential Energy	-3706.93425081	Eh
Kinetic Energy	1850.60224528	Eh
Virial Ratio	2.00309616
Dispersion correction	-0.025327621	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.02457	-76.14703	2.87754
y	24.14441	-25.43525	-1.29084
z	6.21338	-5.78022	0.43316
μ [Debye]			8.09160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33200553	Eh
Final Single Point Energy	-1856.35733315
CPCM Dielectric	-0.02564413	Eh
Nuclear Repulsion	2465.8396291	Eh
Dispersion correction	-0.025327621	Eh

Report data

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