pyridate_CONF316_octanol

Title:	pyridate_CONF316_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375721
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_CONF316_octanol
Cl	-6.414763	-1.816794	-0.434929
S	0.729072	-1.610865	1.606929
O	-1.437656	-1.588585	0.344502
O	-1.068086	0.340555	1.446339
N	-3.596426	0.363710	-1.805066
N	-4.765513	-0.173872	-1.550658
C	4.266735	0.941674	-0.092451
C	4.969763	2.109378	0.596503
C	3.502653	-0.004304	0.829352
C	5.988041	1.720231	1.665483
C	2.372130	0.660422	1.603712
C	7.121103	0.833484	1.161622
C	1.611888	-0.298275	2.506015
C	8.186179	0.583750	2.219235
C	-0.718588	-0.758237	1.138853
C	-2.554324	-1.103295	-0.270571
C	-2.493218	-0.067011	-1.217187
C	-1.238799	0.610894	-1.593299
C	-0.102542	-0.114105	-1.948119
C	-1.197982	2.003601	-1.607940
C	-3.763500	-1.676852	0.006972
C	1.060079	0.550898	-2.309222
C	-0.031953	2.663091	-1.961661
C	1.099372	1.938338	-2.312503
C	-4.847183	-1.158768	-0.693553
H	4.997546	0.358239	-0.659525
H	3.574108	1.346634	-0.836475
H	4.225303	2.775464	1.042564
H	5.473648	2.706251	-0.170704
H	4.190922	-0.480310	1.535811
H	3.093277	-0.815513	0.219748
H	5.485218	1.223198	2.502241
H	6.415914	2.637566	2.082969
H	2.770467	1.445710	2.252920
H	1.680276	1.155184	0.915453
H	6.722571	-0.126497	0.821152
H	7.581980	1.298122	0.283619
H	2.296488	-0.835825	3.165044
H	0.896809	0.217807	3.146230
H	7.765985	0.094671	3.100577
H	8.644939	1.517760	2.550505
H	8.984967	-0.056461	1.841082
H	-0.125125	-1.196176	-1.973568
H	-2.076763	2.570646	-1.328501
H	-3.867771	-2.475999	0.728461
H	1.934930	-0.018620	-2.594811
H	-0.006815	3.744996	-1.962503
H	2.008604	2.454637	-2.592356

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	1.719649
S2	C15	1.744073
S2	C13	1.819509
O3	C15	1.355555
O3	C16	1.364100
O4	C15	1.193332
N5	C17	1.322191
N5	N6	1.311672
N6	C25	1.308174
C7	C8	1.527232
C7	H27	1.094210
C7	H26	1.093643
C7	C9	1.525915
C8	H28	1.094012
C8	H29	1.094881
C8	C10	1.526776
C9	H30	1.095162
C9	H31	1.094196
C9	C11	1.523016
C10	H33	1.094931
C10	H32	1.095462
C10	C12	1.524476
C11	H34	1.093993
C11	H35	1.094144
C11	C13	1.520269
C12	H36	1.093760
C12	C14	1.521611
C12	H37	1.095073
C13	H39	1.089749
C13	H38	1.091768
C14	H40	1.092028
C14	H42	1.091298
C14	H41	1.092051
C16	C17	1.404884
C16	C21	1.366786
C17	C18	1.474647
C18	C20	1.393382
C18	C19	1.393772
C19	H43	1.082606
C19	C22	1.387196
C20	H44	1.082535
C20	C23	1.385521
C21	H45	1.081691
C21	C25	1.390509
C22	H46	1.082255
C22	C24	1.388000
C23	H47	1.082197
C23	C24	1.388616
C24	H48	1.082398

Solvation input


CPCM Dielectric	-0.02523965Eh
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	-1856.33135882	Eh
Nuclear Repulsion	2457.62806369	Eh
Electronic Energy	-4313.95942251	Eh
One Electron Energy	-7427.17078374	Eh
Two Electron Energy	3113.21136123	Eh
Potential Energy	-3706.93502276	Eh
Kinetic Energy	1850.60366394	Eh
Virial Ratio	2.00309504
Dispersion correction	-0.026085597	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.00475	-83.41018	2.59457
y	20.81941	-21.61144	-0.79203
z	13.50172	-12.23561	1.26611
μ [Debye]			7.60935

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33135882	Eh
Final Single Point Energy	-1856.35744442
CPCM Dielectric	-0.02523965	Eh
Nuclear Repulsion	2457.62806369	Eh
Dispersion correction	-0.026085597	Eh

Report data

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