pyridate_CONF714_octanol

Title:	pyridate_CONF714_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375639
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_CONF714_octanol
Cl	-6.334660	-2.055005	0.030142
S	-0.029474	1.606181	1.558977
O	-2.102925	0.648409	0.513655
O	-0.447946	-0.867987	0.689217
N	-3.294249	-1.433165	-2.193303
N	-4.434425	-1.861432	-1.706896
C	4.747013	1.069660	1.337329
C	6.161475	0.505460	1.271905
C	3.775324	0.298305	0.451578
C	7.187752	1.281886	2.093342
C	2.377198	0.902941	0.358116
C	6.915660	1.340812	3.595201
C	1.653235	0.933486	1.695291
C	6.836148	-0.025342	4.260686
C	-0.854484	0.242623	0.852223
C	-2.880780	-0.200191	-0.218770
C	-2.516026	-0.610894	-1.511076
C	-1.265575	-0.185475	-2.168217
C	-0.914375	1.160758	-2.244774
C	-0.427596	-1.147433	-2.728271
C	-4.068543	-0.630509	0.303376
C	0.262870	1.536414	-2.875540
C	0.752572	-0.767859	-3.347462
C	1.100774	0.574606	-3.421858
C	-4.815678	-1.465924	-0.519109
H	4.760706	2.122194	1.031593
H	4.394245	1.058683	2.372861
H	6.489519	0.496710	0.227451
H	6.148498	-0.543593	1.584639
H	3.700430	-0.736156	0.802966
H	4.182449	0.243277	-0.562663
H	7.254565	2.303665	1.705564
H	8.174395	0.835306	1.932205
H	2.439821	1.919633	-0.039117
H	1.794384	0.323459	-0.360758
H	7.712409	1.922715	4.067023
H	5.992648	1.894844	3.788874
H	1.604616	-0.050071	2.164493
H	2.144273	1.602099	2.403909
H	7.736851	-0.613253	4.069902
H	5.984263	-0.607195	3.904766
H	6.730556	0.068320	5.342745
H	-1.566582	1.923336	-1.838090
H	-0.691850	-2.195307	-2.666510
H	-4.396864	-0.343954	1.293322
H	0.523008	2.584790	-2.940633
H	1.401840	-1.522633	-3.771696
H	2.021719	0.869938	-3.907914

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	1.719302
S2	C13	1.817308
S2	C15	1.743397
O3	C16	1.364414
O3	C15	1.355690
O4	C15	1.193859
N5	C17	1.321815
N5	N6	1.311490
N6	C25	1.308670
C7	H26	1.096125
C7	H27	1.094026
C7	C8	1.524239
C7	C9	1.524376
C8	H29	1.094753
C8	H28	1.094794
C8	C10	1.526709
C9	H31	1.094287
C9	H30	1.095076
C9	C11	1.526131
C10	C12	1.527445
C10	H32	1.094928
C10	H33	1.094926
C11	H35	1.091903
C11	H34	1.093334
C11	C13	1.520885
C12	H37	1.093806
C12	H36	1.093634
C12	C14	1.521699
C13	H38	1.090825
C13	H39	1.091009
C14	H40	1.092384
C14	H42	1.091226
C14	H41	1.091302
C16	C17	1.404200
C16	C21	1.366964
C17	C18	1.475277
C18	C19	1.393394
C18	C20	1.393281
C19	H43	1.082724
C19	C22	1.387404
C20	C23	1.385738
C20	H44	1.082444
C21	H45	1.081620
C21	C25	1.390184
C22	H46	1.082128
C22	C24	1.387668
C23	H47	1.082223
C23	C24	1.388881
C24	H48	1.082410

Solvation input


CPCM Dielectric	-0.02521712Eh
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	-1856.33194889	Eh
Nuclear Repulsion	2413.74799792	Eh
Electronic Energy	-4270.07994682	Eh
One Electron Energy	-7339.46589861	Eh
Two Electron Energy	3069.38595180	Eh
Potential Energy	-3706.93914462	Eh
Kinetic Energy	1850.60719573	Eh
Virial Ratio	2.00309345
Dispersion correction	-0.024690637	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	87.77504	-85.78935	1.98569
y	15.38468	-13.58272	1.80196
z	19.10229	-17.70325	1.39904
μ [Debye]			7.68756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33194889	Eh
Final Single Point Energy	-1856.35663953
CPCM Dielectric	-0.02521712	Eh
Nuclear Repulsion	2413.74799792	Eh
Dispersion correction	-0.024690637	Eh

Report data

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