pyridate_CONF4_water

Title:	pyridate_CONF4_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375512
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_CONF4_water
Cl	-6.349171	-1.673284	-0.727895
S	0.952588	-2.687971	0.355899
O	-1.316788	-1.991439	-0.467366
O	-0.918888	-1.312435	1.642271
N	-3.510013	0.877235	-0.640771
N	-4.689144	0.302409	-0.672255
C	3.983483	0.810028	1.237612
C	4.938800	1.253189	0.139205
C	3.412358	-0.583190	1.013654
C	5.498285	2.651290	0.365615
C	2.353485	-0.940931	2.045913
C	6.457791	3.103438	-0.726936
C	1.815632	-2.355779	1.921949
C	7.021435	4.494725	-0.479643
C	-0.555792	-1.874566	0.651167
C	-2.453500	-1.233601	-0.534723
C	-2.394912	0.168500	-0.588628
C	-1.127962	0.922094	-0.568063
C	-0.057403	0.557883	-1.384443
C	-1.007027	2.035316	0.262891
C	-3.670279	-1.852333	-0.580029
C	1.116273	1.297040	-1.364766
C	0.169094	2.768226	0.281459
C	1.233134	2.401562	-0.532540
C	-4.768487	-1.003722	-0.662011
H	3.160001	1.528170	1.309819
H	4.496924	0.840922	2.204237
H	4.419902	1.221096	-0.825498
H	5.765087	0.538181	0.063189
H	4.219434	-1.322466	1.043217
H	2.980558	-0.639156	0.009451
H	6.010324	2.684522	1.333419
H	4.669707	3.364851	0.437209
H	2.778266	-0.853716	3.050554
H	1.533873	-0.219379	1.998138
H	7.279737	2.385507	-0.806031
H	5.943054	3.082985	-1.692135
H	2.630084	-3.082249	1.933651
H	1.146752	-2.614099	2.742145
H	7.703260	4.799286	-1.274660
H	7.574296	4.536474	0.460717
H	6.226440	5.240757	-0.425544
H	-0.141751	-0.281526	-2.061967
H	-1.830629	2.322180	0.903429
H	-3.768081	-2.928648	-0.540736
H	1.937935	1.011050	-2.008034
H	0.254582	3.627993	0.932658
H	2.149794	2.977254	-0.520799

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	1.717910
S2	C13	1.818711
S2	C15	1.738971
O3	C15	1.357899
O3	C16	1.367834
O4	C15	1.195875
N5	C17	1.322299
N5	N6	1.312161
N6	C25	1.308579
C7	H26	1.095018
C7	H27	1.094961
C7	C9	1.522300
C7	C8	1.521683
C8	H28	1.095873
C8	H29	1.095338
C8	C10	1.522817
C9	H30	1.094886
C9	H31	1.094535
C9	C11	1.521430
C10	H32	1.095414
C10	H33	1.095827
C10	C12	1.522747
C11	H34	1.094234
C11	H35	1.093016
C11	C13	1.518699
C12	C14	1.521357
C12	H36	1.094201
C12	H37	1.094067
C13	H39	1.089427
C13	H38	1.091434
C14	H42	1.091562
C14	H41	1.091639
C14	H40	1.090731
C16	C21	1.365809
C16	C17	1.404359
C17	C18	1.474276
C18	C20	1.394408
C18	C19	1.394712
C19	C22	1.387175
C19	H43	1.082017
C20	C23	1.385916
C20	H44	1.082081
C21	H45	1.081463
C21	C25	1.390296
C22	H46	1.081995
C22	C24	1.387885
C23	H47	1.081928
C23	C24	1.388963
C24	H48	1.082509

Solvation input


CPCM Dielectric	-0.02944226Eh
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	-1856.32445533	Eh
Nuclear Repulsion	2468.27549804	Eh
Electronic Energy	-4324.59995336	Eh
One Electron Energy	-7448.59714077	Eh
Two Electron Energy	3123.99718741	Eh
Potential Energy	-3706.94870915	Eh
Kinetic Energy	1850.62425383	Eh
Virial Ratio	2.00308015
Dispersion correction	-0.026358241	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	80.97900	-78.22121	2.75779
y	28.85393	-30.37972	-1.52579
z	8.71510	-8.49572	0.21938
μ [Debye]			8.03046

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.32445533	Eh
Final Single Point Energy	-1856.35081357
CPCM Dielectric	-0.02944226	Eh
Nuclear Repulsion	2468.27549804	Eh
Dispersion correction	-0.026358241	Eh

Report data

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