pyridate_CONF455_octanol

Title:	pyridate_CONF455_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375678
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_CONF455_octanol
Cl	-6.325125	-2.139680	0.033877
S	-0.108530	1.717997	1.437116
O	-2.153163	0.668482	0.414433
O	-0.469317	-0.801555	0.685032
N	-3.268209	-1.584941	-2.183517
N	-4.406357	-2.007376	-1.687280
C	4.654903	1.045515	1.368921
C	6.049472	0.430620	1.330552
C	3.696441	0.368237	0.395977
C	7.044693	1.059805	2.301280
C	2.325972	1.028372	0.285463
C	6.714839	0.837258	3.773209
C	1.583274	1.075136	1.612590
C	7.789713	1.377782	4.704710
C	-0.900626	0.307445	0.785190
C	-2.905041	-0.235850	-0.276926
C	-2.515023	-0.710774	-1.538942
C	-1.265289	-0.296408	-2.203504
C	-0.945402	1.051165	-2.356626
C	-0.396915	-1.270056	-2.692246
C	-4.089434	-0.660730	0.255471
C	0.230424	1.416615	-2.995756
C	0.782439	-0.900038	-3.318538
C	1.097938	0.443929	-3.472506
C	-4.808989	-1.556241	-0.526953
H	4.722687	2.114058	1.132756
H	4.252672	0.984342	2.384317
H	6.442460	0.514671	0.312317
H	5.978179	-0.643828	1.535485
H	3.568321	-0.680863	0.682334
H	4.144060	0.354913	-0.602527
H	7.119256	2.135220	2.103544
H	8.039538	0.649582	2.099391
H	2.431241	2.045949	-0.101034
H	1.734270	0.478368	-0.449241
H	5.758223	1.305854	4.020588
H	6.581022	-0.234631	3.952953
H	1.539790	0.099913	2.101030
H	2.055617	1.763780	2.314553
H	7.927302	2.453480	4.573469
H	8.754416	0.900291	4.519197
H	7.536605	1.207285	5.752515
H	-1.621289	1.820089	-2.003180
H	-0.638305	-2.318193	-2.567448
H	-4.436947	-0.327119	1.223755
H	0.466805	2.465315	-3.120888
H	1.456080	-1.662922	-3.686842
H	2.017781	0.731821	-3.964956

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	1.718604
S2	C13	1.818313
S2	C15	1.744156
O3	C16	1.364227
O3	C15	1.355233
O4	C15	1.194127
N5	C17	1.321716
N5	N6	1.311519
N6	C25	1.308432
C7	H27	1.093874
C7	H26	1.096427
C7	C8	1.524595
C7	C9	1.524459
C8	H29	1.096138
C8	H28	1.094672
C8	C10	1.525992
C9	H31	1.094327
C9	H30	1.095000
C9	C11	1.525181
C10	H32	1.095982
C10	C12	1.524764
C10	H33	1.094878
C11	H35	1.091973
C11	H34	1.093583
C11	C13	1.521530
C12	H37	1.095062
C12	H36	1.093569
C12	C14	1.521583
C13	H38	1.091570
C13	H39	1.090913
C14	H42	1.091342
C14	H40	1.092374
C14	H41	1.092275
C16	C17	1.403692
C16	C21	1.366293
C17	C18	1.474848
C18	C19	1.393459
C18	C20	1.393174
C19	C22	1.387302
C19	H43	1.083047
C20	C23	1.385652
C20	H44	1.082790
C21	H45	1.081497
C21	C25	1.389923
C22	H46	1.082269
C22	C24	1.387800
C23	H47	1.082327
C23	C24	1.389062
C24	H48	1.082359

Solvation input


CPCM Dielectric	-0.02514888Eh
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	-1856.33276012	Eh
Nuclear Repulsion	2403.54693516	Eh
Electronic Energy	-4259.87969528	Eh
One Electron Energy	-7319.08179180	Eh
Two Electron Energy	3059.20209652	Eh
Potential Energy	-3706.94258590	Eh
Kinetic Energy	1850.60982578	Eh
Virial Ratio	2.00309246
Dispersion correction	-0.024231986	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	88.97134	-87.07600	1.89534
y	17.91318	-16.04885	1.86433
z	20.62997	-19.31846	1.31152
μ [Debye]			7.53509

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33276012	Eh
Final Single Point Energy	-1856.3569921
CPCM Dielectric	-0.02514888	Eh
Nuclear Repulsion	2403.54693516	Eh
Dispersion correction	-0.024231986	Eh

Report data

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