pyridate_CONF301_octanol

Title:	pyridate_CONF301_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375726
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_CONF301_octanol
Cl	-6.343339	-1.079725	0.340727
S	0.823880	-2.999134	0.477233
O	-1.442018	-2.128390	-0.198641
O	-0.348696	-0.725808	1.181834
N	-3.345875	0.828707	-1.056056
N	-4.544830	0.488239	-0.648110
C	3.269855	0.864722	1.720112
C	4.258282	1.893135	2.265341
C	3.915515	-0.248636	0.902512
C	4.997376	2.677401	1.186503
C	2.901245	-1.186090	0.253020
C	5.831519	3.826020	1.738145
C	2.214062	-2.113657	1.245031
C	6.599547	4.567360	0.654010
C	-0.388909	-1.745091	0.561872
C	-2.479868	-1.254097	-0.350018
C	-2.317132	0.004665	-0.951474
C	-1.025274	0.489626	-1.472543
C	-0.262997	-0.290603	-2.339301
C	-0.564482	1.749561	-1.096863
C	-3.725054	-1.633983	0.066426
C	0.947535	0.186353	-2.820853
C	0.651370	2.216311	-1.570799
C	1.411185	1.434802	-2.431478
C	-4.734743	-0.699530	-0.132072
H	2.528590	1.377566	1.096810
H	2.711706	0.434994	2.556751
H	4.983794	1.396626	2.918702
H	3.713118	2.595716	2.903391
H	4.613159	-0.816913	1.527294
H	4.516724	0.187160	0.101000
H	4.270737	3.073106	0.467102
H	5.651187	2.009445	0.617313
H	2.157988	-0.581121	-0.272760
H	3.392199	-1.795990	-0.508962
H	5.179745	4.526552	2.269727
H	6.534326	3.441196	2.484158
H	2.893664	-2.894876	1.590179
H	1.842915	-1.600371	2.131509
H	7.289881	3.901869	0.130981
H	7.187808	5.388954	1.066395
H	5.924923	4.991045	-0.093302
H	-0.618704	-1.261114	-2.662044
H	-1.149328	2.358194	-0.418965
H	-3.906120	-2.595074	0.528542
H	1.529143	-0.422368	-3.500730
H	1.008665	3.190767	-1.263950
H	2.360997	1.800135	-2.799864

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	1.719206
S2	C13	1.818293
S2	C15	1.746610
O3	C16	1.365443
O3	C15	1.354377
O4	C15	1.193695
N5	C17	1.322231
N5	N6	1.311423
N6	C25	1.308876
C7	C8	1.527055
C7	H26	1.095896
C7	H27	1.093692
C7	C9	1.524766
C8	C10	1.524869
C8	H29	1.094501
C8	H28	1.095340
C9	H31	1.092608
C9	C11	1.526238
C9	H30	1.095444
C10	C12	1.522967
C10	H32	1.096414
C10	H33	1.094354
C11	C13	1.522067
C11	H35	1.092534
C11	H34	1.093098
C12	H36	1.094593
C12	H37	1.094789
C12	C14	1.521447
C13	H38	1.091462
C13	H39	1.089521
C14	H41	1.091389
C14	H42	1.092292
C14	H40	1.092245
C16	C21	1.366831
C16	C17	1.404533
C17	C18	1.474991
C18	C19	1.393231
C18	C20	1.393162
C19	C22	1.387360
C19	H43	1.082858
C20	H44	1.082601
C20	C23	1.385917
C21	C25	1.389991
C21	H45	1.081680
C22	H46	1.082147
C22	C24	1.387519
C23	H47	1.082303
C23	C24	1.388828
C24	H48	1.082275

Solvation input


CPCM Dielectric	-0.02508631Eh
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	-1856.33167434	Eh
Nuclear Repulsion	2462.06048819	Eh
Electronic Energy	-4318.39216253	Eh
One Electron Energy	-7436.29419007	Eh
Two Electron Energy	3117.90202754	Eh
Potential Energy	-3706.94183354	Eh
Kinetic Energy	1850.61015920	Eh
Virial Ratio	2.00309169
Dispersion correction	-0.025558260	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	78.64941	-76.22358	2.42583
y	28.63159	-30.27304	-1.64145
z	9.76880	-9.50972	0.25908
μ [Debye]			7.47398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.33167434	Eh
Final Single Point Energy	-1856.3572326
CPCM Dielectric	-0.02508631	Eh
Nuclear Repulsion	2462.06048819	Eh
Dispersion correction	-0.025558260	Eh

Report data

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