pyridate_CONF417_water

Title:	pyridate_CONF417_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375507
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_CONF417_water
Cl	-5.538648	0.085574	1.270090
S	1.061296	-3.138736	0.131210
O	-1.113811	-1.935301	-0.067008
O	0.308015	-0.871673	1.317284
N	-2.583804	1.276231	-0.834035
N	-3.727298	1.198018	-0.195286
C	3.949225	0.135099	1.321944
C	3.707386	1.640146	1.397710
C	3.454030	-0.531882	0.042197
C	2.263959	2.015109	1.715143
C	3.635923	-2.046717	0.076032
C	2.054305	3.502050	1.984892
C	2.646791	-2.801132	0.956055
C	2.341374	4.398195	0.788163
C	0.069409	-1.780842	0.578241
C	-1.984722	-0.881565	-0.083484
C	-1.707978	0.284202	-0.815182
C	-0.461927	0.490064	-1.576277
C	0.190088	1.720131	-1.495571
C	0.058530	-0.505365	-2.404031
C	-3.170869	-0.985489	0.585131
C	1.348156	1.946848	-2.222358
C	1.216167	-0.272175	-3.131426
C	1.865073	0.951038	-3.040005
C	-4.016062	0.112128	0.476534
H	3.493400	-0.339697	2.197786
H	5.022921	-0.060509	1.403523
H	4.025938	2.106459	0.459783
H	4.352217	2.061374	2.175970
H	4.023016	-0.132244	-0.801741
H	2.410858	-0.276208	-0.161497
H	1.944881	1.450449	2.597087
H	1.605024	1.703905	0.899529
H	3.596918	-2.458665	-0.934700
H	4.638882	-2.271457	0.451906
H	1.021114	3.659144	2.306574
H	2.681953	3.807397	2.828166
H	3.027204	-3.796261	1.188376
H	2.454378	-2.310267	1.910452
H	1.733701	4.113237	-0.073675
H	3.387149	4.351715	0.481386
H	2.117421	5.441595	1.014922
H	-0.203782	2.497655	-0.853765
H	-0.451203	-1.453169	-2.514296
H	-3.428222	-1.862575	1.163170
H	1.850207	2.902301	-2.145756
H	1.606511	-1.048709	-3.775645
H	2.770441	1.128743	-3.605227

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	1.717179
S2	C15	1.739986
S2	C13	1.818829
O3	C16	1.367157
O3	C15	1.356545
O4	C15	1.195703
N5	N6	1.312134
N5	C17	1.323461
N6	C25	1.309154
C7	C8	1.526235
C7	H27	1.094413
C7	H26	1.095585
C7	C9	1.525724
C8	C10	1.524743
C8	H29	1.094956
C8	H28	1.094820
C9	H31	1.093192
C9	H30	1.093475
C9	C11	1.526091
C10	C12	1.525684
C10	H32	1.094750
C10	H33	1.093741
C11	H35	1.094402
C11	H34	1.092155
C11	C13	1.523799
C12	H37	1.094664
C12	C14	1.522381
C12	H36	1.093454
C13	H38	1.090398
C13	H39	1.090342
C14	H42	1.090990
C14	H41	1.090834
C14	H40	1.092352
C16	C21	1.365573
C16	C17	1.403917
C17	C18	1.474547
C18	C19	1.394526
C18	C20	1.395325
C19	C22	1.385908
C19	H43	1.082401
C20	C23	1.386941
C20	H44	1.081813
C21	C25	1.389571
C21	H45	1.081499
C22	C24	1.388304
C22	H46	1.082041
C23	C24	1.387691
C23	H47	1.081846
C24	H48	1.082010

Solvation input


CPCM Dielectric	-0.02961853Eh
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	-1856.31896295	Eh
Nuclear Repulsion	2586.90386762	Eh
Electronic Energy	-4443.22283057	Eh
One Electron Energy	-7686.47907750	Eh
Two Electron Energy	3243.25624693	Eh
Potential Energy	-3706.92957314	Eh
Kinetic Energy	1850.61061019	Eh
Virial Ratio	2.00308458
Dispersion correction	-0.030007233	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	57.70915	-55.47191	2.23724
y	17.95941	-20.21425	-2.25484
z	3.97900	-4.00273	-0.02373
μ [Debye]			8.07399

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31896295	Eh
Final Single Point Energy	-1856.34897018
CPCM Dielectric	-0.02961853	Eh
Nuclear Repulsion	2586.90386762	Eh
Dispersion correction	-0.030007233	Eh

Report data

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