pyridate_CONF296_octanol

Title:	pyridate_CONF296_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375730
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_CONF296_octanol
Cl	-6.429338	-1.487510	-0.327681
S	0.882287	-2.792439	0.356563
O	-1.416588	-2.069942	-0.368727
O	-0.712012	-0.985240	1.472171
N	-3.471874	0.853642	-0.915272
N	-4.675583	0.357383	-0.756153
C	4.007140	1.328589	1.632830
C	4.790724	1.395350	0.326480
C	3.556630	-0.076634	2.026515
C	5.196731	2.810768	-0.078757
C	2.559257	-0.687062	1.048205
C	6.127422	3.533712	0.892513
C	2.035029	-2.027146	1.536263
C	7.459986	2.831085	1.106686
C	-0.520286	-1.784634	0.606490
C	-2.510644	-1.263036	-0.486778
C	-2.391625	0.098406	-0.810836
C	-1.094853	0.768306	-1.027957
C	-0.829355	1.968354	-0.371060
C	-0.140840	0.233851	-1.892229
C	-3.756207	-1.801003	-0.324006
C	0.376396	2.621278	-0.571162
C	1.060255	0.897241	-2.097842
C	1.323236	2.088113	-1.436338
C	-4.816227	-0.916129	-0.489624
H	3.128134	1.979556	1.560873
H	4.615322	1.733666	2.446560
H	4.192005	0.972467	-0.485346
H	5.677131	0.756614	0.401989
H	3.099318	-0.033999	3.019818
H	4.430081	-0.730647	2.120512
H	4.291076	3.411989	-0.214369
H	5.678302	2.770190	-1.061327
H	1.727917	0.008114	0.907727
H	3.020648	-0.826094	0.068390
H	6.313212	4.540233	0.507082
H	5.630302	3.675670	1.856270
H	2.844033	-2.754677	1.629651
H	1.551094	-1.958286	2.510956
H	7.982040	2.672791	0.160146
H	7.339607	1.855620	1.580914
H	8.117928	3.420270	1.747698
H	-1.563621	2.384944	0.306584
H	-0.340302	-0.683144	-2.432329
H	-3.902708	-2.842964	-0.073057
H	0.577118	3.549007	-0.051095
H	1.790651	0.481775	-2.779866
H	2.262930	2.601924	-1.595073

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	1.718962
S2	C13	1.818290
S2	C15	1.745092
O3	C16	1.364548
O3	C15	1.354919
O4	C15	1.193815
N5	C17	1.322205
N5	N6	1.311681
N6	C25	1.308683
C7	H27	1.093677
C7	C9	1.527285
C7	C8	1.524799
C7	H26	1.096169
C8	H28	1.093781
C8	H29	1.095172
C8	C10	1.527242
C9	H30	1.094350
C9	H31	1.095210
C9	C11	1.524620
C10	H33	1.094989
C10	H32	1.095476
C10	C12	1.527154
C11	C13	1.519487
C11	H35	1.091902
C11	H34	1.092763
C12	H36	1.093691
C12	C14	1.521605
C12	H37	1.093667
C13	H38	1.092021
C13	H39	1.090395
C14	H41	1.091291
C14	H42	1.091294
C14	H40	1.092490
C16	C17	1.404530
C16	C21	1.366503
C17	C18	1.475644
C18	C20	1.393825
C18	C19	1.393599
C19	C22	1.385708
C19	H43	1.082541
C20	C23	1.387441
C20	H44	1.082762
C21	H45	1.081721
C21	C25	1.390710
C22	H46	1.082331
C22	C24	1.388993
C23	C24	1.387416
C23	H47	1.082242
C24	H48	1.082693

Solvation input


CPCM Dielectric	-0.02489359Eh
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	-1856.33142938	Eh
Nuclear Repulsion	2472.51607932	Eh
Electronic Energy	-4328.84750870	Eh
One Electron Energy	-7457.00636426	Eh
Two Electron Energy	3128.15885555	Eh
Potential Energy	-3706.93400147	Eh
Kinetic Energy	1850.60257209	Eh
Virial Ratio	2.00309567
Dispersion correction	-0.026980870	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	82.10163	-79.53294	2.56869
y	27.49522	-28.88173	-1.38651
z	11.74686	-11.49844	0.24842
μ [Debye]			7.44634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33142938	Eh
Final Single Point Energy	-1856.35841025
CPCM Dielectric	-0.02489359	Eh
Nuclear Repulsion	2472.51607932	Eh
Dispersion correction	-0.026980870	Eh

Report data

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