pyridate_CONF14_water

Title:	pyridate_CONF14_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375600
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_CONF14_water
Cl	-6.299198	-0.939080	0.244901
S	0.830348	-3.093898	0.111526
O	-1.429320	-2.096473	-0.334761
O	-0.365806	-1.088327	1.376703
N	-3.181521	1.049092	-0.703674
N	-4.409574	0.694658	-0.407928
C	4.906090	0.200492	1.066000
C	4.180103	1.533706	1.200354
C	4.110986	-0.999378	1.574724
C	4.968986	2.698227	0.615755
C	2.909339	-1.337718	0.698119
C	4.264507	4.040173	0.766745
C	2.179500	-2.568659	1.208836
C	5.064638	5.196210	0.186270
C	-0.386196	-1.915993	0.513643
C	-2.424794	-1.159768	-0.345266
C	-2.185957	0.177809	-0.699329
C	-0.853148	0.699622	-1.053635
C	-0.022186	0.029427	-1.950235
C	-0.422933	1.899122	-0.487873
C	-3.698317	-1.551483	-0.043458
C	1.225242	0.550095	-2.264884
C	0.823569	2.413440	-0.804260
C	1.652688	1.739039	-1.691170
C	-4.662514	-0.553521	-0.105968
H	5.851692	0.257987	1.613287
H	5.174674	0.033391	0.017215
H	3.973794	1.725867	2.258903
H	3.205073	1.484632	0.706906
H	3.778871	-0.811705	2.600943
H	4.768820	-1.871909	1.621119
H	5.159270	2.507969	-0.446436
H	5.953353	2.750124	1.094231
H	2.220770	-0.491697	0.656167
H	3.247878	-1.517482	-0.325657
H	3.285745	3.993181	0.279164
H	4.064781	4.228282	1.826035
H	2.846244	-3.432151	1.239952
H	1.784458	-2.433127	2.215903
H	6.033307	5.295480	0.679953
H	4.540157	6.145778	0.300426
H	5.253677	5.052203	-0.879293
H	-0.349206	-0.885555	-2.426980
H	-1.058263	2.423241	0.213929
H	-3.933538	-2.568887	0.236449
H	1.861661	0.024423	-2.963922
H	1.151189	3.340717	-0.352935
H	2.628363	2.140601	-1.933588

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	1.717702
S2	C13	1.816639
S2	C15	1.740442
O3	C16	1.366929
O3	C15	1.356639
O4	C15	1.195960
N5	N6	1.311946
N5	C17	1.322989
N6	C25	1.308858
C7	C8	1.523997
C7	H27	1.095450
C7	C9	1.526656
C7	H26	1.094071
C8	H28	1.095452
C8	H29	1.093884
C8	C10	1.523221
C9	H31	1.093713
C9	H30	1.094827
C9	C11	1.525407
C10	H33	1.095724
C10	C12	1.523124
C10	H32	1.095744
C11	H34	1.091622
C11	H35	1.093179
C11	C13	1.519445
C12	H37	1.094244
C12	C14	1.521046
C12	H36	1.094495
C13	H39	1.090234
C13	H38	1.091391
C14	H41	1.090776
C14	H42	1.091741
C14	H40	1.091740
C16	C21	1.366159
C16	C17	1.404107
C17	C18	1.474517
C18	C19	1.394113
C18	C20	1.394264
C19	C22	1.387867
C19	H43	1.082322
C20	H44	1.082068
C20	C23	1.385060
C21	H45	1.081105
C21	C25	1.389069
C22	H46	1.081672
C22	C24	1.387604
C23	C24	1.388836
C23	H47	1.082068
C24	H48	1.082571

Solvation input


CPCM Dielectric	-0.02966308Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1856.32350520	Eh
Nuclear Repulsion	2485.31550946	Eh
Electronic Energy	-4341.63901466	Eh
One Electron Energy	-7482.73379661	Eh
Two Electron Energy	3141.09478195	Eh
Potential Energy	-3706.94108493	Eh
Kinetic Energy	1850.61757973	Eh
Virial Ratio	2.00308325
Dispersion correction	-0.026728684	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.38546	-72.90364	2.48182
y	26.91371	-28.82256	-1.90885
z	7.27997	-7.25722	0.02276
μ [Debye]			7.95857

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3235052	Eh
Final Single Point Energy	-1856.35023389
CPCM Dielectric	-0.02966308	Eh
Nuclear Repulsion	2485.31550946	Eh
Dispersion correction	-0.026728684	Eh

Report data

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