pyridate_CONF170_water

Title:	pyridate_CONF170_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292527
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF170_water
Cl	-6.384962	-1.888328	-0.761764
S	0.838814	-2.456397	0.911305
O	-1.386010	-1.948450	-0.134948
O	-0.990060	-0.696608	1.695818
N	-3.623365	0.726071	-1.107983
N	-4.784291	0.113604	-1.076999
C	4.282647	0.670070	0.328487
C	5.088052	1.346270	1.432909
C	3.536134	-0.586859	0.765676
C	5.830635	2.599216	0.975418
C	2.446436	-0.346977	1.802568
C	6.938324	2.346344	-0.041087
C	1.751571	-1.623311	2.246579
C	7.684480	3.617348	-0.417437
C	-0.637306	-1.532632	0.916994
C	-2.525632	-1.255384	-0.434300
C	-2.497483	0.094723	-0.817265
C	-1.256416	0.886303	-0.899920
C	-0.135841	0.404163	-1.574448
C	-1.210028	2.144987	-0.303804
C	-3.722482	-1.913628	-0.402434
C	1.016629	1.173410	-1.644810
C	-0.054865	2.907546	-0.372841
C	1.061069	2.423138	-1.042235
C	-4.831858	-1.154664	-0.754163
H	4.947426	0.396795	-0.495342
H	3.570284	1.391070	-0.087164
H	5.804394	0.630364	1.852192
H	4.422262	1.622241	2.255306
H	4.253560	-1.314311	1.161069
H	3.091355	-1.050391	-0.120059
H	6.265302	3.092678	1.850584
H	5.110751	3.311869	0.557030
H	2.872421	0.100834	2.704308
H	1.712654	0.369587	1.422112
H	7.642864	1.615896	0.369194
H	6.525117	1.892646	-0.945596
H	2.479829	-2.365406	2.579415
H	1.067698	-1.454609	3.077488
H	8.480375	3.418667	-1.136483
H	8.141593	4.084267	0.457310
H	7.013707	4.352524	-0.866714
H	-0.163138	-0.557334	-2.070487
H	-2.073420	2.522445	0.228091
H	-3.796848	-2.953727	-0.115976
H	1.880494	0.795549	-2.175655
H	-0.025389	3.880605	0.099022
H	1.963261	3.018500	-1.093620

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	1.717688
S2	C13	1.819372
S2	C15	1.741351
O3	C16	1.367001
O3	C15	1.356482
O4	C15	1.195800
N5	C17	1.323151
N5	N6	1.312945
N6	C25	1.309576
C7	C9	1.525872
C7	C8	1.525015
C7	H27	1.095476
C7	H26	1.093300
C8	C10	1.526631
C8	H28	1.096114
C8	H29	1.093514
C9	C11	1.523197
C9	H30	1.095546
C9	H31	1.094174
C10	C12	1.524533
C10	H33	1.095973
C10	H32	1.094694
C11	C13	1.519543
C11	H35	1.093914
C11	H34	1.093221
C12	C14	1.521131
C12	H36	1.094651
C12	H37	1.093032
C13	H38	1.091716
C13	H39	1.089290
C14	H42	1.091911
C14	H41	1.091855
C14	H40	1.090848
C16	C17	1.403654
C16	C21	1.366291
C17	C18	1.474340
C18	C19	1.393964
C18	C20	1.393482
C19	C22	1.387400
C19	H43	1.082255
C20	C23	1.385880
C20	H44	1.082050
C21	C25	1.389408
C21	H45	1.081385
C22	C24	1.388125
C22	H46	1.082053
C23	C24	1.388542
C23	H47	1.081835
C24	H48	1.082149

Solvation input


CPCM Dielectric	-0.02970693Eh
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	-1856.32185371	Eh
Nuclear Repulsion	2453.87604498	Eh
Electronic Energy	-4310.19789869	Eh
One Electron Energy	-7419.76680396	Eh
Two Electron Energy	3109.56890527	Eh
Potential Energy	-3706.92960007	Eh
Kinetic Energy	1850.60774636	Eh
Virial Ratio	2.00308769
Dispersion correction	-0.025745706	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.63149	-81.85989	2.77160
y	27.85957	-29.21132	-1.35175
z	9.74788	-9.06644	0.68144
μ [Debye]			8.02716

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32185371	Eh
CPCM Dielectric	-0.02970693	Eh
Nuclear Repulsion	2453.87604498	Eh
Dispersion correction	-0.025745706	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License