pyridate_CONF737_octanol

Title:	pyridate_CONF737_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375638
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_CONF737_octanol
Cl	-6.198624	-0.170649	0.950011
S	0.556279	1.886922	-1.510033
O	-1.753905	0.965565	-1.151114
O	-0.207020	-0.067035	0.117905
N	-3.570268	-2.158117	-0.973592
N	-4.635825	-1.799774	-0.298692
C	4.127772	1.979752	2.463430
C	5.500853	1.548897	2.963562
C	3.817425	1.480640	1.058289
C	5.799065	2.052433	4.371328
C	2.443796	1.924011	0.567589
C	7.196037	1.712819	4.883378
C	2.166827	1.394351	-0.828191
C	7.451299	0.221858	5.051248
C	-0.493111	0.758306	-0.695287
C	-2.711619	0.041829	-0.849445
C	-2.617258	-1.293275	-1.276880
C	-1.465513	-1.822245	-2.030508
C	-0.959593	-1.162537	-3.148892
C	-0.873183	-3.011448	-1.608567
C	-3.816619	0.436004	-0.147271
C	0.134649	-1.682173	-3.825356
C	0.221299	-3.524005	-2.285116
C	0.730421	-2.858073	-3.392450
C	-4.763310	-0.555487	0.086380
H	4.059821	3.072815	2.483989
H	3.360024	1.614749	3.154159
H	6.270356	1.918521	2.276213
H	5.565074	0.456680	2.932242
H	3.874021	0.387204	1.039388
H	4.585386	1.838904	0.364545
H	5.052702	1.649914	5.065496
H	5.671439	3.139709	4.390088
H	1.676971	1.573027	1.261697
H	2.387527	3.015666	0.560128
H	7.943956	2.138044	4.206343
H	7.347165	2.208683	5.846419
H	2.887028	1.795510	-1.544362
H	2.240713	0.307342	-0.880047
H	7.404540	-0.313755	4.101945
H	6.717466	-0.232438	5.720889
H	8.439154	0.036502	5.476463
H	-1.427804	-0.257147	-3.513791
H	-1.259776	-3.525486	-0.738002
H	-3.939103	1.450622	0.207149
H	0.519198	-1.166036	-4.695284
H	0.681222	-4.442113	-1.943363
H	1.588724	-3.256691	-3.917702

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	1.718745
S2	C13	1.816975
S2	C15	1.743217
O3	C16	1.364371
O3	C15	1.356590
O4	C15	1.193448
N5	C17	1.322181
N5	N6	1.311225
N6	C25	1.308733
C7	H26	1.095366
C7	H27	1.095340
C7	C8	1.523522
C7	C9	1.523105
C8	H29	1.094552
C8	C10	1.524560
C8	H28	1.095995
C9	H30	1.095063
C9	H31	1.095170
C9	C11	1.524540
C10	C12	1.526127
C10	H33	1.094902
C10	H32	1.095878
C11	C13	1.518372
C11	H35	1.093130
C11	H34	1.092244
C12	H37	1.093695
C12	H36	1.094795
C12	C14	1.521941
C13	H39	1.090751
C13	H38	1.092025
C14	H40	1.090983
C14	H42	1.091340
C14	H41	1.092389
C16	C21	1.367277
C16	C17	1.405029
C17	C18	1.474544
C18	C19	1.393540
C18	C20	1.393949
C19	H43	1.082637
C19	C22	1.387440
C20	H44	1.082392
C20	C23	1.385036
C21	H45	1.081696
C21	C25	1.390637
C22	H46	1.082151
C22	C24	1.387477
C23	H47	1.082241
C23	C24	1.388834
C24	H48	1.082345

Solvation input


CPCM Dielectric	-0.02516917Eh
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	-1856.33394710	Eh
Nuclear Repulsion	2352.67726309	Eh
Electronic Energy	-4209.01121019	Eh
One Electron Energy	-7217.52796297	Eh
Two Electron Energy	3008.51675278	Eh
Potential Energy	-3706.94317465	Eh
Kinetic Energy	1850.60922755	Eh
Virial Ratio	2.00309342
Dispersion correction	-0.022026145	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.98965	-82.64963	2.34003
y	12.82329	-10.91473	1.90857
z	28.66740	-29.19731	-0.52991
μ [Debye]			7.79266

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3339471	Eh
Final Single Point Energy	-1856.35597325
CPCM Dielectric	-0.02516917	Eh
Nuclear Repulsion	2352.67726309	Eh
Dispersion correction	-0.022026145	Eh

Report data

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