pyridate_CONF20_octanol

Title:	pyridate_CONF20_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375766
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_CONF20_octanol
Cl	-6.412354	-1.420067	-0.226733
S	0.910983	-2.860751	0.049326
O	-1.410505	-2.044377	-0.480120
O	-0.655714	-1.279159	1.495316
N	-3.434268	0.951577	-0.508633
N	-4.641656	0.449215	-0.406528
C	4.120846	0.946028	1.926680
C	4.836814	1.227695	0.611169
C	3.654322	-0.497425	2.097039
C	5.295532	2.674401	0.484926
C	2.605896	-0.911627	1.070701
C	6.030968	2.964382	-0.817273
C	2.087021	-2.316084	1.324180
C	6.471558	4.414944	-0.937764
C	-0.487551	-1.922679	0.503941
C	-2.495426	-1.217046	-0.438467
C	-2.363108	0.177481	-0.543985
C	-1.061338	0.860820	-0.675686
C	-0.130950	0.466994	-1.635424
C	-0.768856	1.935605	0.162109
C	-3.744584	-1.760114	-0.329402
C	1.070638	1.149701	-1.759513
C	0.437604	2.606515	0.041932
C	1.358523	2.217409	-0.921704
C	-4.794739	-0.848107	-0.333138
H	3.258435	1.615098	2.021866
H	4.790352	1.198333	2.754835
H	4.181502	0.990626	-0.232717
H	5.701104	0.560195	0.519903
H	3.238271	-0.617920	3.101963
H	4.514447	-1.172553	2.038387
H	5.945028	2.927015	1.330542
H	4.426388	3.337425	0.565148
H	1.778518	-0.198845	1.097882
H	3.023681	-0.868743	0.063473
H	6.904741	2.309638	-0.893535
H	5.387008	2.707466	-1.664469
H	2.895896	-3.047770	1.271867
H	1.622250	-2.422175	2.304643
H	5.617619	5.094446	-0.900344
H	6.995081	4.599448	-1.877173
H	7.147102	4.693962	-0.126561
H	-0.350144	-0.349295	-2.311702
H	-1.483058	2.239536	0.916240
H	-3.900511	-2.826658	-0.240569
H	1.781913	0.847526	-2.516812
H	0.658818	3.435810	0.701001
H	2.297090	2.748003	-1.019598

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	1.719052
S2	C13	1.817960
S2	C15	1.744291
O3	C16	1.365015
O3	C15	1.354633
O4	C15	1.193826
N5	C17	1.322066
N5	N6	1.311708
N6	C25	1.308383
C7	H26	1.095659
C7	H27	1.094412
C7	C9	1.526507
C7	C8	1.523980
C8	H28	1.094431
C8	H29	1.095848
C8	C10	1.522931
C9	H30	1.094299
C9	H31	1.095013
C9	C11	1.524510
C10	H32	1.095776
C10	H33	1.096106
C10	C12	1.523377
C11	C13	1.518546
C11	H35	1.091280
C11	H34	1.092406
C12	H36	1.094525
C12	C14	1.520779
C12	H37	1.094729
C13	H38	1.091961
C13	H39	1.090218
C14	H40	1.091941
C14	H41	1.091150
C14	H42	1.091907
C16	C17	1.404759
C16	C21	1.366460
C17	C18	1.476111
C18	C19	1.393491
C18	C20	1.393775
C19	C22	1.387552
C19	H43	1.082463
C20	C23	1.385680
C20	H44	1.082207
C21	C25	1.390898
C21	H45	1.081536
C22	C24	1.387372
C22	H46	1.082000
C23	H47	1.082145
C23	C24	1.388557
C24	H48	1.082599

Solvation input


CPCM Dielectric	-0.02495660Eh
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	-1856.33375586	Eh
Nuclear Repulsion	2472.08914871	Eh
Electronic Energy	-4328.42290458	Eh
One Electron Energy	-7456.12138827	Eh
Two Electron Energy	3127.69848370	Eh
Potential Energy	-3706.95093544	Eh
Kinetic Energy	1850.61717958	Eh
Virial Ratio	2.00308901
Dispersion correction	-0.026597532	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.29405	-77.72551	2.56854
y	28.10566	-29.58089	-1.47523
z	6.68941	-6.72151	-0.03211
μ [Debye]			7.52935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33375586	Eh
Final Single Point Energy	-1856.3603534
CPCM Dielectric	-0.0249566	Eh
Nuclear Repulsion	2472.08914871	Eh
Dispersion correction	-0.026597532	Eh

Report data

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