pyridate_CONF129_water

Title:	pyridate_CONF129_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375609
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_CONF129_water
Cl	-5.976542	-2.840760	-1.336384
S	-0.214268	-0.354529	2.691056
O	-2.218819	-0.623967	1.193756
O	-0.355098	-1.526996	0.313189
N	-3.279029	-0.296072	-2.249282
N	-4.292498	-1.130159	-2.288614
C	4.143928	1.229511	0.137048
C	5.620735	1.057597	-0.201812
C	3.606559	0.221986	1.147282
C	6.571582	1.330619	0.957132
C	2.112554	0.406835	1.379130
C	8.037084	1.230937	0.553344
C	1.552816	-0.613583	2.354282
C	8.991526	1.511734	1.703639
C	-0.899168	-0.936558	1.199219
C	-2.911060	-0.806447	0.028768
C	-2.588049	-0.097664	-1.139359
C	-1.471131	0.863744	-1.211726
C	-0.538698	0.752928	-2.242077
C	-1.333899	1.882001	-0.269371
C	-3.965768	-1.674633	0.012027
C	0.520946	1.643028	-2.323018
C	-0.276527	2.776218	-0.360175
C	0.655385	2.655838	-1.381387
C	-4.631297	-1.780652	-1.203503
H	3.557919	1.144562	-0.783990
H	3.971552	2.244922	0.510408
H	5.871015	1.732194	-1.026758
H	5.789633	0.043590	-0.580799
H	4.135783	0.315112	2.099957
H	3.799069	-0.793271	0.784797
H	6.379631	0.632185	1.777716
H	6.373681	2.331197	1.358087
H	1.921323	1.412988	1.761172
H	1.591368	0.332195	0.421886
H	8.234270	0.232601	0.150709
H	8.234821	1.930715	-0.264453
H	1.702765	-1.639686	2.017886
H	2.027092	-0.523402	3.333520
H	8.842706	2.515280	2.106929
H	10.033022	1.436989	1.387816
H	8.845835	0.804812	2.522645
H	-0.632233	-0.040231	-2.972554
H	-2.061163	1.998730	0.523873
H	-4.254696	-2.244884	0.884560
H	1.245153	1.542574	-3.120687
H	-0.181712	3.568228	0.370873
H	1.484852	3.347998	-1.443902

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	1.717897
S2	C15	1.741673
S2	C13	1.817446
O3	C15	1.356179
O3	C16	1.367367
O4	C15	1.195692
N5	C17	1.322402
N5	N6	1.313152
N6	C25	1.309730
C7	H26	1.094958
C7	H27	1.095523
C7	C8	1.524906
C7	C9	1.524613
C8	H29	1.095613
C8	C10	1.523746
C8	H28	1.094649
C9	C11	1.523146
C9	H31	1.095081
C9	H30	1.093773
C10	H33	1.095941
C10	C12	1.523377
C10	H32	1.094538
C11	H35	1.092484
C11	H34	1.093101
C11	C13	1.518381
C12	H37	1.094340
C12	C14	1.520850
C12	H36	1.094382
C13	H39	1.091777
C13	H38	1.090199
C14	H40	1.091739
C14	H41	1.090892
C14	H42	1.091666
C16	C17	1.404005
C16	C21	1.366176
C17	C18	1.475482
C18	C20	1.394171
C18	C19	1.394035
C19	C22	1.386245
C19	H43	1.082334
C20	C23	1.387770
C20	H44	1.082485
C21	C25	1.389850
C21	H45	1.081656
C22	C24	1.389434
C22	H46	1.082055
C23	C24	1.387741
C23	H47	1.081989
C24	H48	1.082132

Solvation input


CPCM Dielectric	-0.02954109Eh
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	-1856.32349259	Eh
Nuclear Repulsion	2423.89358054	Eh
Electronic Energy	-4280.21707313	Eh
One Electron Energy	-7359.92047535	Eh
Two Electron Energy	3079.70340222	Eh
Potential Energy	-3706.92987608	Eh
Kinetic Energy	1850.60638348	Eh
Virial Ratio	2.00308932
Dispersion correction	-0.025124265	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	89.47376	-87.66414	1.80962
y	24.94221	-24.34715	0.59506
z	12.74745	-10.30529	2.44217
μ [Debye]			7.87261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32349259	Eh
Final Single Point Energy	-1856.34861686
CPCM Dielectric	-0.02954109	Eh
Nuclear Repulsion	2423.89358054	Eh
Dispersion correction	-0.025124265	Eh

Report data

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