pyridate_CONF81_octanol

Title:	pyridate_CONF81_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375632
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_CONF81_octanol
Cl	-5.420435	-0.695817	-1.961343
S	0.972783	-3.190452	0.542552
O	-1.137573	-1.858111	0.431815
O	0.405762	-1.106701	-1.023018
N	-2.846326	1.306716	0.016289
N	-3.880161	0.948341	-0.701572
C	3.693568	-0.131310	-0.683745
C	3.326106	1.334936	-0.501622
C	3.488858	-0.934335	0.596097
C	3.504580	2.174975	-1.759748
C	3.666568	-2.437269	0.430157
C	3.022435	3.616304	-1.613315
C	2.561561	-3.137479	-0.346690
C	3.781506	4.423128	-0.569184
C	0.078538	-1.868654	-0.164511
C	-2.044146	-0.913214	0.040720
C	-1.928616	0.436167	0.410934
C	-0.822660	0.991982	1.212124
C	-0.290562	0.317679	2.311607
C	-0.332990	2.258489	0.888474
C	-3.121245	-1.309229	-0.702950
C	0.720824	0.899658	3.062124
C	0.675809	2.834771	1.641963
C	1.208189	2.155446	2.729456
C	-4.024237	-0.308294	-1.038992
H	4.738802	-0.217723	-0.999664
H	3.097121	-0.548558	-1.500211
H	3.921066	1.751772	0.317630
H	2.281645	1.396376	-0.178613
H	2.497160	-0.724044	1.011416
H	4.197824	-0.581034	1.350193
H	2.955283	1.703011	-2.581041
H	4.558573	2.172409	-2.059963
H	4.605835	-2.642691	-0.093490
H	3.760501	-2.910741	1.410488
H	3.107443	4.118647	-2.581020
H	1.955243	3.615987	-1.368467
H	2.393820	-2.708382	-1.334367
H	2.815583	-4.187104	-0.499981
H	3.439614	5.459264	-0.545683
H	4.852908	4.437866	-0.782905
H	3.655298	4.019745	0.436755
H	-0.681212	-0.644040	2.616224
H	-0.740001	2.789155	0.037712
H	-3.253882	-2.337228	-1.012468
H	1.120950	0.370321	3.916984
H	1.049863	3.814956	1.375466
H	1.998323	2.604850	3.316915

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	1.717636
S2	C15	1.745498
S2	C13	1.821476
O3	C16	1.366624
O3	C15	1.354490
O4	C15	1.193601
N5	C17	1.325063
N5	N6	1.308653
N6	C25	1.309100
C7	C8	1.522522
C7	H26	1.095347
C7	H27	1.093829
C7	C9	1.524713
C8	H29	1.094992
C8	H28	1.094945
C8	C10	1.523286
C9	C11	1.522474
C9	H30	1.095526
C9	H31	1.093671
C10	H33	1.095918
C10	C12	1.526871
C10	H32	1.094988
C11	H34	1.094818
C11	H35	1.092725
C11	C13	1.521455
C12	H36	1.093631
C12	C14	1.522289
C12	H37	1.094920
C13	H39	1.090751
C13	H38	1.089847
C14	H41	1.092610
C14	H42	1.091128
C14	H40	1.091339
C16	C17	1.404007
C16	C21	1.367485
C17	C18	1.474440
C18	C20	1.395910
C18	C19	1.395233
C19	H43	1.081805
C19	C22	1.387399
C20	H44	1.082155
C20	C23	1.384746
C21	H45	1.081747
C21	C25	1.389313
C22	C24	1.387514
C22	H46	1.082166
C23	H47	1.082451
C23	C24	1.388363
C24	H48	1.082305

Solvation input


CPCM Dielectric	-0.02426856Eh
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	-1856.33143808	Eh
Nuclear Repulsion	2547.57801488	Eh
Electronic Energy	-4403.90945296	Eh
One Electron Energy	-7607.68589485	Eh
Two Electron Energy	3203.77644189	Eh
Potential Energy	-3706.93456336	Eh
Kinetic Energy	1850.60312528	Eh
Virial Ratio	2.00309538
Dispersion correction	-0.028251596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	62.02563	-59.93584	2.08980
y	20.30029	-22.30120	-2.00091
z	2.81737	-2.14024	0.67713
μ [Debye]			7.55279

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33143808	Eh
Final Single Point Energy	-1856.35968968
CPCM Dielectric	-0.02426856	Eh
Nuclear Repulsion	2547.57801488	Eh
Dispersion correction	-0.028251596	Eh

Report data

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