pyridate_CONF45_water

Title:	pyridate_CONF45_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375497
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_CONF45_water
Cl	-6.280073	-1.485711	-0.658390
S	0.789516	-2.335827	1.491965
O	-1.493315	-1.458637	0.925776
O	-0.290565	-1.977574	-0.907340
N	-3.282795	0.801464	-1.260458
N	-4.473188	0.249430	-1.283455
C	4.472192	0.425998	0.426534
C	5.101089	1.293168	1.509752
C	3.596799	-0.683285	0.992255
C	6.048490	2.363537	0.973187
C	2.955102	-1.534224	-0.094422
C	5.395255	3.424395	0.089781
C	2.209544	-2.747841	0.433459
C	4.341044	4.253917	0.808717
C	-0.384266	-1.902277	0.282819
C	-2.490095	-0.898411	0.176275
C	-2.291399	0.283541	-0.553825
C	-0.999228	0.991863	-0.611172
C	-0.280644	1.291368	0.545637
C	-0.495838	1.380236	-1.851633
C	-3.723201	-1.486500	0.169677
C	0.925083	1.973167	0.457421
C	0.710984	2.055870	-1.934544
C	1.422840	2.355652	-0.780581
C	-4.690425	-0.838414	-0.588221
H	5.264606	-0.014655	-0.188573
H	3.872938	1.042502	-0.250022
H	5.656750	0.648858	2.198367
H	4.311408	1.755407	2.111055
H	2.819738	-0.242830	1.625376
H	4.197880	-1.324274	1.646238
H	6.849173	1.874121	0.409447
H	6.536505	2.862217	1.816839
H	2.292796	-0.921138	-0.711978
H	3.732440	-1.914107	-0.764580
H	6.175836	4.090745	-0.287205
H	4.953743	2.957173	-0.795298
H	1.863079	-3.400599	-0.367395
H	2.855404	-3.348240	1.076590
H	3.933380	5.027711	0.156688
H	4.762696	4.752712	1.684392
H	3.501742	3.647137	1.153446
H	-0.668865	1.022675	1.519727
H	-1.042381	1.141538	-2.754694
H	-3.925395	-2.399284	0.712921
H	1.473805	2.211930	1.359621
H	1.096471	2.348788	-2.902130
H	2.361814	2.890040	-0.846129

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	1.717818
S2	C15	1.740047
S2	C13	1.818425
O3	C16	1.367178
O3	C15	1.356540
O4	C15	1.196214
N5	C17	1.323042
N5	N6	1.312367
N6	C25	1.309178
C7	C9	1.522124
C7	H27	1.094034
C7	H26	1.095651
C7	C8	1.523436
C8	H29	1.094909
C8	H28	1.094571
C8	C10	1.526814
C9	H31	1.095381
C9	H30	1.094836
C9	C11	1.522084
C10	H32	1.094726
C10	H33	1.094801
C10	C12	1.527266
C11	H34	1.093572
C11	H35	1.094384
C11	C13	1.519007
C12	H37	1.093889
C12	H36	1.093365
C12	C14	1.521952
C13	H38	1.089724
C13	H39	1.091436
C14	H41	1.092426
C14	H42	1.091535
C14	H40	1.090912
C16	C17	1.403402
C16	C21	1.366178
C17	C18	1.474691
C18	C19	1.394372
C18	C20	1.393908
C19	C22	1.387952
C19	H43	1.082480
C20	C23	1.385559
C20	H44	1.082222
C21	C25	1.389225
C21	H45	1.081282
C22	C24	1.388058
C22	H46	1.082621
C23	C24	1.388610
C23	H47	1.081954
C24	H48	1.082377

Solvation input


CPCM Dielectric	-0.03009507Eh
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	-1856.32299448	Eh
Nuclear Repulsion	2500.83880732	Eh
Electronic Energy	-4357.16180180	Eh
One Electron Energy	-7513.61688366	Eh
Two Electron Energy	3156.45508186	Eh
Potential Energy	-3706.93386844	Eh
Kinetic Energy	1850.61087396	Eh
Virial Ratio	2.00308661
Dispersion correction	-0.027920506	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.65046	-74.14149	2.50898
y	25.13113	-26.25946	-1.12833
z	7.84003	-6.28401	1.55603
μ [Debye]			8.03357

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32299448	Eh
Final Single Point Energy	-1856.35091499
CPCM Dielectric	-0.03009507	Eh
Nuclear Repulsion	2500.83880732	Eh
Dispersion correction	-0.027920506	Eh

Report data

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