pyridate_CONF183_water

Title:	pyridate_CONF183_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375579
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_CONF183_water
Cl	-6.181173	-0.430035	0.736347
S	0.849364	-2.896632	0.604126
O	-1.460228	-2.063970	0.026237
O	-0.206429	-0.506766	1.060249
N	-3.201620	0.814541	-1.300436
N	-4.378025	0.691558	-0.730039
C	3.748753	0.914758	1.163318
C	4.963991	1.775185	1.482969
C	4.100860	-0.308174	0.325566
C	4.624835	3.035910	2.265915
C	2.893131	-1.151419	-0.072952
C	5.845944	3.889502	2.583647
C	2.327812	-1.955768	1.088298
C	5.502550	5.153850	3.355870
C	-0.324539	-1.609774	0.612821
C	-2.445341	-1.147447	-0.221889
C	-2.238733	-0.067712	-1.094686
C	-0.966287	0.154738	-1.807343
C	-0.378081	-0.865311	-2.552837
C	-0.351485	1.403324	-1.746298
C	-3.665927	-1.302420	0.370551
C	0.806644	-0.633135	-3.235851
C	0.838039	1.627175	-2.421589
C	1.418481	0.610216	-3.168678
C	-4.608315	-0.331287	0.053345
H	3.009619	1.514999	0.621522
H	3.266677	0.610369	2.097472
H	5.462749	2.054482	0.548479
H	5.691162	1.180924	2.046802
H	4.826516	-0.930437	0.859529
H	4.602887	0.023732	-0.587282
H	4.120699	2.762196	3.199092
H	3.903819	3.632995	1.697052
H	2.121772	-0.497519	-0.489166
H	3.172907	-1.844550	-0.869368
H	6.564011	3.294390	3.155789
H	6.351599	4.157442	1.650901
H	3.040585	-2.713191	1.419450
H	2.082814	-1.346260	1.957875
H	4.820567	5.791274	2.790038
H	6.393388	5.742885	3.578142
H	5.018439	4.919494	4.305792
H	-0.854268	-1.834476	-2.626007
H	-0.795917	2.196004	-1.158630
H	-3.875802	-2.116859	1.050142
H	1.249874	-1.426898	-3.822125
H	1.313621	2.597062	-2.363368
H	2.346482	0.786920	-3.695947

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	1.717593
S2	C13	1.818091
S2	C15	1.741875
O3	C16	1.368221
O3	C15	1.356527
O4	C15	1.196147
N5	N6	1.313167
N5	C17	1.322065
N6	C25	1.308792
C7	C8	1.522930
C7	H26	1.095514
C7	H27	1.094392
C7	C9	1.523604
C8	H28	1.095462
C8	C10	1.522320
C8	H29	1.095368
C9	H31	1.093382
C9	C11	1.525938
C9	H30	1.094945
C10	H33	1.095436
C10	C12	1.523378
C10	H32	1.095396
C11	C13	1.521534
C11	H35	1.092238
C11	H34	1.093533
C12	H37	1.094301
C12	C14	1.520797
C12	H36	1.094132
C13	H38	1.091511
C13	H39	1.089811
C14	H40	1.091593
C14	H41	1.090853
C14	H42	1.091622
C16	C21	1.365589
C16	C17	1.403670
C17	C18	1.475291
C18	C20	1.393081
C18	C19	1.393645
C19	C22	1.387079
C19	H43	1.082307
C20	C23	1.386036
C20	H44	1.082227
C21	H45	1.081297
C21	C25	1.389897
C22	H46	1.081772
C22	C24	1.387364
C23	H47	1.081780
C23	C24	1.388978
C24	H48	1.081861

Solvation input


CPCM Dielectric	-0.02975593Eh
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	-1856.32303049	Eh
Nuclear Repulsion	2445.25108307	Eh
Electronic Energy	-4301.57411357	Eh
One Electron Energy	-7402.79838988	Eh
Two Electron Energy	3101.22427632	Eh
Potential Energy	-3706.94279389	Eh
Kinetic Energy	1850.61976339	Eh
Virial Ratio	2.00308181
Dispersion correction	-0.024921147	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	76.67169	-74.22762	2.44407
y	26.83070	-28.72698	-1.89627
z	12.68674	-12.34009	0.34664
μ [Debye]			7.91209

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32303049	Eh
Final Single Point Energy	-1856.34795164
CPCM Dielectric	-0.02975593	Eh
Nuclear Repulsion	2445.25108307	Eh
Dispersion correction	-0.024921147	Eh

Report data

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