pyridate_CONF24_water

Title:	pyridate_CONF24_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375553
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_CONF24_water
Cl	-6.422060	-1.385447	-0.325239
S	0.893640	-2.848585	0.093417
O	-1.422835	-2.035732	-0.460538
O	-0.687179	-1.265486	1.522707
N	-3.426986	0.976403	-0.505496
N	-4.640357	0.479711	-0.437126
C	4.104525	0.983188	1.891910
C	4.839754	1.223021	0.579230
C	3.640021	-0.456093	2.097693
C	5.329703	2.656364	0.425866
C	2.596196	-0.893709	1.077129
C	6.059722	2.903297	-0.887530
C	2.068848	-2.288487	1.362437
C	6.564480	4.330927	-1.027692
C	-0.506495	-1.910354	0.532252
C	-2.503301	-1.197691	-0.438735
C	-2.358757	0.196423	-0.525965
C	-1.048602	0.868414	-0.626108
C	-0.103534	0.466850	-1.569085
C	-0.757172	1.933312	0.224817
C	-3.757381	-1.735532	-0.371909
C	1.113037	1.128080	-1.660384
C	0.463608	2.584305	0.136049
C	1.401015	2.184349	-0.807710
C	-4.801719	-0.818855	-0.389839
H	3.238330	1.652043	1.951363
H	4.760298	1.264559	2.721539
H	4.189559	0.979499	-0.266960
H	5.692214	0.537746	0.512534
H	3.221405	-0.555634	3.103533
H	4.501504	-1.130416	2.055240
H	5.992128	2.906733	1.261843
H	4.477328	3.341395	0.500464
H	1.771840	-0.176240	1.081628
H	3.019437	-0.876784	0.070975
H	6.901517	2.208792	-0.969170
H	5.391198	2.667620	-1.721403
H	2.872005	-3.027226	1.329512
H	1.599041	-2.368328	2.342975
H	7.083671	4.482746	-1.974983
H	7.262196	4.584622	-0.227300
H	5.743024	5.048693	-0.985588
H	-0.321411	-0.341400	-2.255168
H	-1.481268	2.245185	0.966158
H	-3.920304	-2.802503	-0.303696
H	1.837349	0.814950	-2.400537
H	0.683528	3.404712	0.806242
H	2.354643	2.693133	-0.874552

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	1.717762
S2	C13	1.818031
S2	C15	1.741618
O3	C16	1.367551
O3	C15	1.356846
O4	C15	1.195618
N5	C17	1.322838
N5	N6	1.312877
N6	C25	1.309407
C7	H26	1.095991
C7	H27	1.094300
C7	C9	1.526316
C7	C8	1.523552
C8	H28	1.094575
C8	H29	1.095782
C8	C10	1.522512
C9	H30	1.094012
C9	H31	1.094836
C9	C11	1.524017
C10	C12	1.522798
C10	H32	1.095604
C10	H33	1.096073
C11	C13	1.518190
C11	H35	1.091680
C11	H34	1.092861
C12	C14	1.520708
C12	H37	1.094446
C12	H36	1.094359
C13	H38	1.091733
C13	H39	1.090205
C14	H40	1.090857
C14	H42	1.091673
C14	H41	1.091694
C16	C17	1.404299
C16	C21	1.366183
C17	C18	1.475841
C18	C19	1.394135
C18	C20	1.393920
C19	C22	1.387662
C19	H43	1.082335
C20	C23	1.386353
C20	H44	1.082204
C21	H45	1.081492
C21	C25	1.389698
C22	C24	1.387692
C22	H46	1.081899
C23	H47	1.081939
C23	C24	1.389020
C24	H48	1.082929

Solvation input


CPCM Dielectric	-0.02948592Eh
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	-1856.32347336	Eh
Nuclear Repulsion	2476.33905485	Eh
Electronic Energy	-4332.66252820	Eh
One Electron Energy	-7464.63266753	Eh
Two Electron Energy	3131.97013932	Eh
Potential Energy	-3706.93154087	Eh
Kinetic Energy	1850.60806751	Eh
Virial Ratio	2.00308839
Dispersion correction	-0.026966810	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.63147	-77.94520	2.68627
y	27.70154	-29.29368	-1.59214
z	6.63023	-6.69141	-0.06118
μ [Debye]			7.93868

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32347336	Eh
Final Single Point Energy	-1856.35044017
CPCM Dielectric	-0.02948592	Eh
Nuclear Repulsion	2476.33905485	Eh
Dispersion correction	-0.026966810	Eh

Report data

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