pyridate_CONF191_octanol

Title:	pyridate_CONF191_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375772
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_CONF191_octanol
Cl	-6.136616	-0.671989	0.598971
S	0.879455	-3.041286	0.403960
O	-1.334300	-2.001933	-0.156733
O	-0.167454	-0.784114	1.334302
N	-3.080768	1.088791	-0.861810
N	-4.284789	0.807810	-0.426854
C	5.145183	0.132578	0.638571
C	4.468647	1.480228	0.391515
C	4.299165	-0.891092	1.395285
C	4.276349	2.311852	1.654767
C	3.057295	-1.323143	0.623143
C	3.401827	3.548039	1.462016
C	2.292345	-2.411172	1.355614
C	3.901761	4.514446	0.398008
C	-0.258559	-1.739252	0.624335
C	-2.317839	-1.058770	-0.237951
C	-2.095968	0.206957	-0.804557
C	-0.791846	0.648995	-1.333630
C	-0.037677	-0.157207	-2.184223
C	-0.318496	1.915503	-0.993820
C	-3.568680	-1.373653	0.214682
C	1.174308	0.299474	-2.682396
C	0.893376	2.365621	-1.491753
C	1.643870	1.558144	-2.336238
C	-4.526222	-0.376182	0.075979
H	6.078276	0.297792	1.186674
H	5.435534	-0.302857	-0.322885
H	3.501894	1.328227	-0.098243
H	5.073957	2.043320	-0.323932
H	4.006079	-0.497879	2.372860
H	4.915565	-1.771842	1.598387
H	5.258269	2.613984	2.035238
H	3.826708	1.697014	2.439861
H	2.401382	-0.467828	0.454639
H	3.351488	-1.692112	-0.362650
H	2.383577	3.230742	1.213881
H	3.325900	4.076324	2.416744
H	2.918052	-3.291965	1.513829
H	1.942340	-2.087426	2.336024
H	4.924951	4.838637	0.601964
H	3.278768	5.409486	0.357066
H	3.892168	4.070819	-0.598888
H	-0.401351	-1.129705	-2.490028
H	-0.895160	2.546486	-0.330247
H	-3.790759	-2.334764	0.658181
H	1.747691	-0.329890	-3.350049
H	1.253239	3.349543	-1.219484
H	2.589838	1.911863	-2.725429

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	1.718834
S2	C13	1.816300
S2	C15	1.743254
O3	C16	1.365101
O3	C15	1.355097
O4	C15	1.193584
N5	C17	1.323155
N5	N6	1.310650
N6	C25	1.308804
C7	C8	1.528037
C7	C9	1.528484
C7	H26	1.094703
C7	H27	1.094671
C8	H29	1.093315
C8	C10	1.524593
C8	H28	1.094339
C9	H31	1.094038
C9	H30	1.093695
C9	C11	1.524832
C10	H33	1.093881
C10	H32	1.095540
C10	C12	1.526466
C11	H35	1.092921
C11	H34	1.090953
C11	C13	1.518377
C12	H36	1.095026
C12	H37	1.093780
C12	C14	1.521838
C13	H39	1.090192
C13	H38	1.091942
C14	H40	1.092527
C14	H42	1.091191
C14	H41	1.091280
C16	C21	1.366979
C16	C17	1.404398
C17	C18	1.475144
C18	C19	1.393643
C18	C20	1.394121
C19	C22	1.387675
C19	H43	1.082371
C20	H44	1.082132
C20	C23	1.385344
C21	C25	1.389631
C21	H45	1.081547
C22	H46	1.081955
C22	C24	1.387287
C23	H47	1.082467
C23	C24	1.388674
C24	H48	1.082332

Solvation input


CPCM Dielectric	-0.02478184Eh
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	-1856.33159400	Eh
Nuclear Repulsion	2509.79729825	Eh
Electronic Energy	-4366.12889225	Eh
One Electron Energy	-7531.74093358	Eh
Two Electron Energy	3165.61204134	Eh
Potential Energy	-3706.94953457	Eh
Kinetic Energy	1850.61794057	Eh
Virial Ratio	2.00308743
Dispersion correction	-0.027212762	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	71.08302	-68.73851	2.34450
y	22.99875	-24.82150	-1.82275
z	5.91086	-5.71788	0.19298
μ [Debye]			7.56430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.331594	Eh
Final Single Point Energy	-1856.35880676
CPCM Dielectric	-0.02478184	Eh
Nuclear Repulsion	2509.79729825	Eh
Dispersion correction	-0.027212762	Eh

Report data

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