pyridate_CONF42_water

Title:	pyridate_CONF42_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375505
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_CONF42_water
Cl	-6.234002	-2.181671	-0.937195
S	0.726359	-1.634146	1.641584
O	-1.373674	-1.608901	0.265401
O	-1.311495	0.065631	1.770442
N	-3.632746	0.538339	-1.575609
N	-4.743654	-0.159005	-1.530849
C	3.953216	1.672868	0.760703
C	5.151589	1.356894	-0.129431
C	3.263356	0.439568	1.328706
C	6.325925	0.721006	0.604861
C	2.033253	0.782632	2.156859
C	7.536587	0.489050	-0.289878
C	1.395310	-0.423874	2.823474
C	8.719220	-0.106197	0.458816
C	-0.802762	-0.890813	1.264280
C	-2.506294	-1.117602	-0.321057
C	-2.516121	0.103303	-1.014814
C	-1.331262	0.969995	-1.150552
C	-0.096405	0.453636	-1.541492
C	-1.456674	2.336478	-0.905352
C	-3.650681	-1.862138	-0.267767
C	0.996658	1.296392	-1.682084
C	-0.361092	3.173444	-1.043789
C	0.867520	2.655799	-1.432520
C	-4.749950	-1.317005	-0.920094
H	3.224957	2.251147	0.184226
H	4.273034	2.323151	1.582073
H	5.493734	2.282415	-0.602970
H	4.831842	0.700875	-0.947011
H	3.960566	-0.128138	1.952377
H	2.981281	-0.222542	0.503077
H	6.024680	-0.233542	1.047439
H	6.615484	1.364739	1.443226
H	2.314996	1.473557	2.957515
H	1.296034	1.309410	1.544138
H	7.255314	-0.171808	-1.115517
H	7.834906	1.436482	-0.749155
H	2.134754	-0.986088	3.396599
H	0.602561	-0.144268	3.516213
H	9.573297	-0.266197	-0.200729
H	8.463836	-1.069660	0.904220
H	9.048145	0.550635	1.266394
H	0.014210	-0.599053	-1.766869
H	-2.409552	2.743744	-0.593692
H	-3.694672	-2.809172	0.252403
H	1.950399	0.889168	-1.991622
H	-0.467247	4.231945	-0.846509
H	1.721881	3.310778	-1.541622

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	1.717658
S2	C13	1.819098
S2	C15	1.741584
O3	C15	1.356226
O3	C16	1.366798
O4	C15	1.195740
N5	C17	1.323102
N5	N6	1.312406
N6	C25	1.309208
C7	H27	1.095354
C7	C8	1.525869
C7	H26	1.094118
C7	C9	1.523011
C8	H29	1.095918
C8	C10	1.524009
C8	H28	1.094482
C9	H30	1.094238
C9	H31	1.095271
C9	C11	1.522066
C10	H33	1.095944
C10	C12	1.523176
C10	H32	1.094434
C11	H34	1.094443
C11	H35	1.093807
C11	C13	1.518882
C12	C14	1.521014
C12	H36	1.094316
C12	H37	1.094329
C13	H39	1.089274
C13	H38	1.091483
C14	H41	1.091726
C14	H40	1.090893
C14	H42	1.091697
C16	C21	1.366307
C16	C17	1.404281
C17	C18	1.474270
C18	C19	1.394393
C18	C20	1.393961
C19	C22	1.387368
C19	H43	1.082213
C20	C23	1.385632
C20	H44	1.082116
C21	H45	1.081381
C21	C25	1.389638
C22	C24	1.388145
C22	H46	1.082251
C23	H47	1.081949
C23	C24	1.388724
C24	H48	1.082051

Solvation input


CPCM Dielectric	-0.02966528Eh
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	-1856.32316718	Eh
Nuclear Repulsion	2448.12080579	Eh
Electronic Energy	-4304.44397297	Eh
One Electron Energy	-7408.23402945	Eh
Two Electron Energy	3103.79005648	Eh
Potential Energy	-3706.93523444	Eh
Kinetic Energy	1850.61206726	Eh
Virial Ratio	2.00308606
Dispersion correction	-0.025585931	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.21350	-83.47944	2.73406
y	20.16173	-21.00240	-0.84068
z	10.62117	-9.35756	1.26361
μ [Debye]			7.94837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32316718	Eh
Final Single Point Energy	-1856.34875311
CPCM Dielectric	-0.02966528	Eh
Nuclear Repulsion	2448.12080579	Eh
Dispersion correction	-0.025585931	Eh

Report data

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