pyridate_CONF36_water

Title:	pyridate_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375521
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_CONF36_water
Cl	-6.236126	-2.125123	-0.937154
S	0.790027	-1.785923	1.494161
O	-1.343904	-1.658790	0.178131
O	-1.234475	-0.091585	1.792711
N	-3.627492	0.609857	-1.475738
N	-4.741715	-0.083892	-1.450668
C	3.905385	1.705845	0.938669
C	5.037244	1.551105	-0.071867
C	3.246881	0.391030	1.337146
C	6.246752	0.787430	0.454802
C	2.053273	0.593227	2.259451
C	7.386644	0.706606	-0.552344
C	1.465130	-0.702647	2.790073
C	8.607477	-0.018784	-0.007302
C	-0.743607	-1.011932	1.207991
C	-2.487238	-1.125194	-0.346827
C	-2.503761	0.135926	-0.963252
C	-1.317827	1.006551	-1.059189
C	-0.096410	0.520692	-1.523605
C	-1.429897	2.346885	-0.693233
C	-3.636277	-1.863312	-0.309238
C	0.997384	1.369194	-1.619491
C	-0.333662	3.189090	-0.786863
C	0.881551	2.702565	-1.251104
C	-4.744339	-1.274352	-0.906000
H	3.142728	2.368941	0.518489
H	4.282917	2.211175	1.834296
H	5.362531	2.545656	-0.392919
H	4.653813	1.054493	-0.970685
H	3.973248	-0.260322	1.833128
H	2.928162	-0.138383	0.432646
H	5.956642	-0.227407	0.744371
H	6.606184	1.271948	1.369867
H	2.361313	1.178233	3.131800
H	1.281902	1.181235	1.754151
H	7.034759	0.201831	-1.457252
H	7.670305	1.717650	-0.860194
H	2.236284	-1.308775	3.269072
H	0.688849	-0.531020	3.535057
H	9.001658	0.481382	0.879518
H	9.411404	-0.061661	-0.743413
H	8.366918	-1.045300	0.276064
H	0.001604	-0.510019	-1.839146
H	-2.372710	2.726826	-0.321850
H	-3.677996	-2.837692	0.157911
H	1.940659	0.988054	-1.988608
H	-0.428262	4.226757	-0.495369
H	1.735825	3.362237	-1.327795

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	1.717618
S2	C13	1.818966
S2	C15	1.741548
O3	C15	1.356242
O3	C16	1.366572
O4	C15	1.195779
N5	N6	1.312787
N5	C17	1.322885
N6	C25	1.309147
C7	H27	1.095462
C7	H26	1.094483
C7	C8	1.525199
C7	C9	1.523532
C8	C10	1.524300
C8	H28	1.094540
C8	H29	1.096137
C9	H30	1.094471
C9	C11	1.521917
C9	H31	1.095436
C10	C12	1.523230
C10	H33	1.096035
C10	H32	1.094490
C11	H34	1.094584
C11	H35	1.093661
C11	C13	1.518803
C12	H37	1.094278
C12	H36	1.094294
C12	C14	1.521083
C13	H39	1.089527
C13	H38	1.091563
C14	H42	1.091742
C14	H41	1.090870
C14	H40	1.091785
C16	C21	1.366207
C16	C17	1.403808
C17	C18	1.474324
C18	C19	1.394131
C18	C20	1.393908
C19	C22	1.387637
C19	H43	1.082376
C20	H44	1.082209
C20	C23	1.385571
C21	C25	1.389532
C21	H45	1.081381
C22	C24	1.388166
C22	H46	1.082258
C23	H47	1.081975
C23	C24	1.388873
C24	H48	1.082050

Solvation input


CPCM Dielectric	-0.02974870Eh
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	-1856.32333515	Eh
Nuclear Repulsion	2453.42115360	Eh
Electronic Energy	-4309.74448875	Eh
One Electron Energy	-7418.86482872	Eh
Two Electron Energy	3109.12033997	Eh
Potential Energy	-3706.93374070	Eh
Kinetic Energy	1850.61040555	Eh
Virial Ratio	2.00308705
Dispersion correction	-0.025768501	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.38307	-82.65036	2.73272
y	20.44752	-21.39660	-0.94908
z	9.91487	-8.72072	1.19414
μ [Debye]			7.95485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32333515	Eh
Final Single Point Energy	-1856.34910365
CPCM Dielectric	-0.0297487	Eh
Nuclear Repulsion	2453.4211536	Eh
Dispersion correction	-0.025768501	Eh

Report data

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