pyridate_CONF420_water

Title:	pyridate_CONF420_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375504
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_CONF420_water
Cl	-6.132568	-1.993733	-1.334493
S	0.291608	-1.252988	2.394015
O	-1.856207	-0.927432	1.119754
O	-0.243634	-1.888445	-0.124877
N	-3.112072	0.225346	-2.072184
N	-4.253498	-0.419930	-2.148105
C	4.802695	0.054019	-0.105948
C	5.314712	1.111907	0.865515
C	4.025685	-1.073498	0.570235
C	6.056441	2.248298	0.173101
C	2.651618	-0.635808	1.065743
C	6.697867	3.246981	1.133201
C	1.943386	-1.748782	1.817641
C	5.703880	3.972021	2.029477
C	-0.607574	-1.419378	0.913187
C	-2.661485	-0.765095	0.026197
C	-2.314328	0.098430	-1.025448
C	-1.056642	0.870211	-1.044975
C	-0.235598	0.808858	-2.169487
C	-0.672338	1.651170	0.043795
C	-3.849583	-1.437439	-0.027996
C	0.961310	1.507276	-2.198567
C	0.522092	2.356731	0.005731
C	1.343834	2.281068	-1.110091
C	-4.615081	-1.204075	-1.164431
H	5.654207	-0.371934	-0.644733
H	4.169223	0.525739	-0.865949
H	5.981052	0.633992	1.592604
H	4.479597	1.519369	1.441537
H	4.614122	-1.468567	1.405197
H	3.898078	-1.902173	-0.131907
H	5.365210	2.777603	-0.492429
H	6.835469	1.827604	-0.470837
H	2.739235	0.232308	1.722650
H	2.050010	-0.320077	0.209812
H	7.435380	2.727797	1.753250
H	7.258372	3.984767	0.552912
H	1.848737	-2.659654	1.226364
H	2.483027	-2.011611	2.728946
H	4.933865	4.474285	1.439905
H	6.200517	4.731669	2.634864
H	5.199053	3.292505	2.717289
H	-0.523894	0.197052	-3.014459
H	-1.309832	1.730216	0.915024
H	-4.162604	-2.114617	0.755122
H	1.597696	1.443211	-3.071195
H	0.811653	2.964054	0.852873
H	2.281676	2.821177	-1.131163

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	1.719083
S2	C13	1.818348
S2	C15	1.740421
O3	C15	1.357853
O3	C16	1.367733
O4	C15	1.195848
N5	C17	1.322180
N5	N6	1.313392
N6	C25	1.308908
C7	C8	1.524805
C7	H27	1.096088
C7	H26	1.093983
C7	C9	1.527175
C8	H29	1.093272
C8	H28	1.095933
C8	C10	1.523477
C9	H31	1.093613
C9	H30	1.095216
C9	C11	1.524848
C10	C12	1.526626
C10	H33	1.094771
C10	H32	1.095853
C11	H35	1.092811
C11	H34	1.092167
C11	C13	1.518438
C12	C14	1.522171
C12	H36	1.094504
C12	H37	1.093265
C13	H38	1.090071
C13	H39	1.091223
C14	H41	1.090966
C14	H40	1.092148
C14	H42	1.090723
C16	C17	1.404333
C16	C21	1.366221
C17	C18	1.475738
C18	C20	1.393918
C18	C19	1.393702
C19	C22	1.386082
C19	H43	1.082312
C20	C23	1.387778
C20	H44	1.082445
C21	H45	1.081585
C21	C25	1.389939
C22	C24	1.389194
C22	H46	1.081929
C23	C24	1.387820
C23	H47	1.081821
C24	H48	1.082455

Solvation input


CPCM Dielectric	-0.02961058Eh
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	-1856.32207416	Eh
Nuclear Repulsion	2463.51909527	Eh
Electronic Energy	-4319.84116943	Eh
One Electron Energy	-7439.04637609	Eh
Two Electron Energy	3119.20520667	Eh
Potential Energy	-3706.92131791	Eh
Kinetic Energy	1850.59924375	Eh
Virial Ratio	2.00309242
Dispersion correction	-0.025976447	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.77043	-79.65491	2.11553
y	25.63237	-25.84754	-0.21517
z	13.30167	-10.97821	2.32346
μ [Debye]			8.00575

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32207416	Eh
Final Single Point Energy	-1856.3480506
CPCM Dielectric	-0.02961058	Eh
Nuclear Repulsion	2463.51909527	Eh
Dispersion correction	-0.025976447	Eh

Report data

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