pyridate_CONF377_octanol

Title:	pyridate_CONF377_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375700
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_CONF377_octanol
Cl	-5.853694	-0.587260	0.882578
S	1.007762	-3.156864	0.125719
O	-1.178675	-2.036811	-0.367722
O	-0.141990	-1.123754	1.405278
N	-2.893616	1.109712	-0.828790
N	-4.059930	0.853692	-0.289950
C	4.304606	0.286678	0.704657
C	4.001062	1.769457	0.503918
C	3.067338	-0.577004	0.923237
C	3.411559	2.458101	1.730410
C	3.414064	-2.050372	1.077708
C	2.977426	3.901357	1.489017
C	2.248502	-2.953438	1.442828
C	4.098669	4.835052	1.055717
C	-0.162037	-1.927107	0.522382
C	-2.147865	-1.073940	-0.328948
C	-1.932983	0.199874	-0.877585
C	-0.665779	0.623942	-1.501360
C	-0.199733	1.919416	-1.270580
C	0.053425	-0.215632	-2.352090
C	-3.359487	-1.363464	0.232241
C	0.964015	2.363361	-1.875812
C	1.219263	0.234079	-2.954591
C	1.678241	1.521523	-2.718588
C	-4.292426	-0.333430	0.209941
H	4.987788	0.166201	1.552974
H	4.845204	-0.084785	-0.171814
H	3.313739	1.882253	-0.341519
H	4.924402	2.277003	0.211075
H	2.383664	-0.438100	0.078605
H	2.531775	-0.244487	1.815565
H	4.143471	2.429656	2.545840
H	2.542023	1.898500	2.085776
H	3.894881	-2.422942	0.168751
H	4.151775	-2.163943	1.878971
H	2.182447	3.915364	0.735975
H	2.525523	4.288803	2.406477
H	2.600563	-3.969002	1.629065
H	1.739794	-2.622441	2.348849
H	3.745134	5.864987	0.982843
H	4.505273	4.566128	0.079700
H	4.924952	4.823558	1.770300
H	-0.746823	2.579638	-0.610210
H	-0.303675	-1.210061	-2.582883
H	-3.571123	-2.329049	0.671428
H	1.315472	3.369553	-1.687440
H	1.763747	-0.424733	-3.618309
H	2.587913	1.869735	-3.190506

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	1.718845
S2	C13	1.820877
S2	C15	1.743007
O3	C16	1.366731
O3	C15	1.355682
O4	C15	1.193852
N5	C17	1.324010
N5	N6	1.310032
N6	C25	1.308894
C7	C9	1.524649
C7	C8	1.526784
C7	H27	1.094729
C7	H26	1.095853
C8	H28	1.095399
C8	H29	1.093580
C8	C10	1.525132
C9	C11	1.521477
C9	H31	1.092540
C9	H30	1.095494
C10	C12	1.526345
C10	H32	1.096098
C10	H33	1.093403
C11	C13	1.519005
C11	H35	1.095052
C11	H34	1.093708
C12	H37	1.093647
C12	C14	1.522078
C12	H36	1.095107
C13	H38	1.090872
C13	H39	1.090512
C14	H41	1.090989
C14	H40	1.091359
C14	H42	1.092476
C16	C21	1.366303
C16	C17	1.403488
C17	C18	1.474698
C18	C20	1.394948
C18	C19	1.395962
C19	H43	1.082261
C19	C22	1.384811
C20	C23	1.387237
C20	H44	1.081515
C21	H45	1.081679
C21	C25	1.389907
C22	H46	1.082325
C22	C24	1.388914
C23	C24	1.387037
C23	H47	1.082136
C24	H48	1.082341

Solvation input


CPCM Dielectric	-0.02462589Eh
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	-1856.33128175	Eh
Nuclear Repulsion	2519.19057206	Eh
Electronic Energy	-4375.52185380	Eh
One Electron Energy	-7550.77243357	Eh
Two Electron Energy	3175.25057976	Eh
Potential Energy	-3706.93862578	Eh
Kinetic Energy	1850.60734404	Eh
Virial Ratio	2.00309300
Dispersion correction	-0.026818495	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.41127	-63.19349	2.21778
y	23.66641	-25.63205	-1.96564
z	7.18928	-7.10705	0.08223
μ [Debye]			7.53549

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33128175	Eh
Final Single Point Energy	-1856.35810024
CPCM Dielectric	-0.02462589	Eh
Nuclear Repulsion	2519.19057206	Eh
Dispersion correction	-0.026818495	Eh

Report data

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