pyridate_CONF334_water

Title:	pyridate_CONF334_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/292430
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H23ClN2O2S
Calculation type:	Single point
Method:

JOB |

Atomic coordinates [Å]

48
pyridate_CONF334_water
Cl	-6.091672	-1.470370	-0.347731
S	0.983310	-1.916300	1.527481
O	-1.073216	-1.467069	0.164517
O	-0.758287	0.079378	1.771324
N	-3.320280	1.005088	-1.229054
N	-4.484219	0.425122	-1.049378
C	3.798826	1.865576	1.167616
C	4.996671	1.134770	0.563476
C	2.606321	0.976824	1.516274
C	4.672229	0.354709	-0.705544
C	2.967523	-0.176525	2.440571
C	5.882266	-0.315048	-1.349467
C	1.789200	-1.020453	2.893955
C	6.537244	-1.378079	-0.477508
C	-0.400273	-0.909931	1.202526
C	-2.219193	-0.841844	-0.249541
C	-2.191939	0.415250	-0.870205
C	-0.941002	1.142412	-1.149578
C	0.107370	0.518380	-1.823373
C	-0.815111	2.475324	-0.764743
C	-3.418313	-1.470721	-0.069325
C	1.263918	1.226223	-2.114834
C	0.348060	3.174485	-1.047279
C	1.388367	2.552624	-1.725145
C	-4.532309	-0.768681	-0.514248
H	3.462074	2.641101	0.472927
H	4.126776	2.390429	2.070074
H	5.431610	0.466509	1.311802
H	5.775650	1.870348	0.338515
H	2.158084	0.585728	0.598188
H	1.836414	1.593246	1.989096
H	4.214424	1.034583	-1.431299
H	3.917872	-0.410735	-0.493225
H	3.706095	-0.828203	1.967072
H	3.442834	0.213228	3.346419
H	5.569470	-0.772007	-2.292096
H	6.622354	0.446623	-1.613714
H	2.117851	-1.799572	3.581804
H	1.033249	-0.431361	3.412438
H	6.986143	-0.953910	0.421394
H	7.329333	-1.898276	-1.017869
H	5.810663	-2.128706	-0.158427
H	0.014843	-0.509886	-2.148856
H	-1.622521	2.963016	-0.234170
H	-3.493024	-2.441385	0.401412
H	2.068343	0.739078	-2.649343
H	0.441620	4.206791	-0.737163
H	2.294286	3.100721	-1.948609

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	1.718054
S2	C13	1.821881
S2	C15	1.741458
O3	C16	1.369530
O3	C15	1.356731
O4	C15	1.196009
N5	C17	1.322813
N5	N6	1.312783
N6	C25	1.309138
C7	C8	1.527709
C7	C9	1.527583
C7	H27	1.094282
C7	H26	1.094273
C8	C10	1.524523
C8	H29	1.094756
C8	H28	1.093497
C9	C11	1.521514
C9	H30	1.093963
C9	H31	1.093752
C10	C12	1.525582
C10	H33	1.095463
C10	H32	1.094776
C11	C13	1.518623
C11	H35	1.094709
C11	H34	1.092874
C12	C14	1.522939
C12	H37	1.094395
C12	H36	1.093253
C13	H38	1.090034
C13	H39	1.089640
C14	H42	1.092325
C14	H41	1.090871
C14	H40	1.090621
C16	C17	1.402231
C16	C21	1.365962
C17	C18	1.473654
C18	C19	1.393736
C18	C20	1.393055
C19	C22	1.386937
C19	H43	1.082512
C20	C23	1.386225
C20	H44	1.082249
C21	C25	1.389893
C21	H45	1.081371
C22	C24	1.388051
C22	H46	1.081716
C23	C24	1.388687
C23	H47	1.081934
C24	H48	1.082144

Solvation input


CPCM Dielectric	-0.03016148Eh
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	-1856.32090698	Eh
Nuclear Repulsion	2524.39394421	Eh
Electronic Energy	-4380.71485119	Eh
One Electron Energy	-7561.00046741	Eh
Two Electron Energy	3180.28561622	Eh
Potential Energy	-3706.93192864	Eh
Kinetic Energy	1850.61102166	Eh
Virial Ratio	2.00308541
Dispersion correction	-0.028171821	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.09472	-73.42498	2.66975
y	11.36461	-12.71873	-1.35413
z	5.09176	-4.06858	1.02317
μ [Debye]			8.04112

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32090698	Eh
CPCM Dielectric	-0.03016148	Eh
Nuclear Repulsion	2524.39394421	Eh
Dispersion correction	-0.028171821	Eh

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