pyridate_CONF142_water

Title:	pyridate_CONF142_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375599
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_CONF142_water
Cl	-5.818053	-1.555926	-1.582011
S	0.871780	-2.645753	1.275413
O	-1.351650	-1.631828	0.760826
O	0.067345	-1.473368	-0.979351
N	-3.182600	1.085614	-0.774882
N	-4.254069	0.463632	-1.205652
C	3.674860	-0.132619	-0.028000
C	4.124932	1.307713	0.173227
C	3.706534	-0.943201	1.262710
C	4.004941	2.150390	-1.090047
C	3.620262	-2.448656	1.051460
C	4.361518	3.620952	-0.897320
C	2.387126	-2.932491	0.304557
C	5.810180	3.855641	-0.493731
C	-0.159564	-1.819731	0.142861
C	-2.318380	-0.935415	0.087293
C	-2.217228	0.445963	-0.132647
C	-1.069216	1.262005	0.302781
C	-0.528442	1.137527	1.582568
C	-0.546585	2.215379	-0.570553
C	-3.428933	-1.602230	-0.347906
C	0.514305	1.961804	1.980260
C	0.497516	3.033387	-0.169738
C	1.026444	2.912166	1.108341
C	-4.380434	-0.822316	-0.993741
H	4.317447	-0.609240	-0.776941
H	2.663081	-0.138410	-0.446877
H	5.159375	1.307011	0.530040
H	3.530287	1.765006	0.971301
H	2.902138	-0.606574	1.924538
H	4.638639	-0.736817	1.796706
H	2.978466	2.081032	-1.464252
H	4.641110	1.723839	-1.873746
H	4.483483	-2.780532	0.466785
H	3.693260	-2.964389	2.012307
H	4.158482	4.159135	-1.827109
H	3.697833	4.058910	-0.144503
H	2.277203	-2.443941	-0.662301
H	2.444901	-4.005105	0.124949
H	6.037136	4.921118	-0.436699
H	6.497777	3.412287	-1.217122
H	6.038340	3.424638	0.481875
H	-0.938057	0.428306	2.289543
H	-0.953260	2.313946	-1.568231
H	-3.550173	-2.667251	-0.204658
H	0.918081	1.868289	2.979556
H	0.897690	3.768463	-0.855596
H	1.837039	3.556290	1.422617

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	1.717846
S2	C13	1.822376
S2	C15	1.740304
O3	C16	1.368651
O3	C15	1.355823
O4	C15	1.196167
N5	N6	1.311667
N5	C17	1.324221
N6	C25	1.309403
C7	C8	1.522371
C7	H26	1.095901
C7	H27	1.095075
C7	C9	1.524460
C8	H29	1.095282
C8	C10	1.523274
C8	H28	1.094252
C9	H31	1.093877
C9	H30	1.094709
C9	C11	1.522650
C10	C12	1.525399
C10	H32	1.094756
C10	H33	1.095829
C11	C13	1.520719
C11	H35	1.092948
C11	H34	1.094138
C12	C14	1.522033
C12	H37	1.094997
C12	H36	1.093331
C13	H39	1.089081
C13	H38	1.088843
C14	H40	1.090873
C14	H42	1.090701
C14	H41	1.092084
C16	C17	1.402430
C16	C21	1.366517
C17	C18	1.474264
C18	C19	1.394914
C18	C20	1.394553
C19	C22	1.387412
C19	H43	1.081939
C20	C23	1.385618
C20	H44	1.081879
C21	H45	1.081429
C21	C25	1.389505
C22	H46	1.081838
C22	C24	1.387702
C23	H47	1.082071
C23	C24	1.388505
C24	H48	1.082002

Solvation input


CPCM Dielectric	-0.02921750Eh
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	-1856.32056802	Eh
Nuclear Repulsion	2513.07899035	Eh
Electronic Energy	-4369.39955837	Eh
One Electron Energy	-7538.44531847	Eh
Two Electron Energy	3169.04576010	Eh
Potential Energy	-3706.93621933	Eh
Kinetic Energy	1850.61565132	Eh
Virial Ratio	2.00308271
Dispersion correction	-0.027305369	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	72.13153	-69.77128	2.36025
y	22.54008	-24.14176	-1.60169
z	5.56805	-4.13693	1.43113
μ [Debye]			8.11160

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32056802	Eh
Final Single Point Energy	-1856.34787338
CPCM Dielectric	-0.0292175	Eh
Nuclear Repulsion	2513.07899035	Eh
Dispersion correction	-0.027305369	Eh

Report data

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