pyridate_CONF327_water

Title:	pyridate_CONF327_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375527
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_CONF327_water
Cl	-6.439704	-1.603970	-0.054445
S	0.519025	0.311792	1.821711
O	-1.762739	0.080902	0.788068
O	-0.388372	-1.618316	0.241409
N	-3.460021	-0.778157	-2.293118
N	-4.632587	-1.159559	-1.843239
C	4.204548	1.606706	1.170431
C	5.504196	0.808648	1.174432
C	3.202355	1.148697	0.112628
C	6.576341	1.368771	2.104870
C	2.737676	-0.298836	0.238343
C	6.219738	1.305756	3.585625
C	2.050027	-0.634061	1.551598
C	7.348425	1.796496	4.480088
C	-0.580958	-0.587253	0.815016
C	-2.721607	-0.342890	-0.089902
C	-2.507989	-0.356510	-1.477921
C	-1.239110	0.059716	-2.102730
C	-0.634322	1.270634	-1.770247
C	-0.639594	-0.771796	-3.046732
C	-3.938900	-0.727221	0.398203
C	0.559588	1.639553	-2.373341
C	0.557526	-0.403097	-3.639330
C	1.160623	0.802193	-3.302850
C	-4.870393	-1.118284	-0.556395
H	4.437732	2.660299	0.987120
H	3.741634	1.578192	2.161352
H	5.900004	0.779417	0.153968
H	5.305656	-0.232445	1.449815
H	3.646570	1.275775	-0.879067
H	2.331633	1.810552	0.134555
H	6.793395	2.406382	1.827746
H	7.506409	0.813829	1.945436
H	2.072742	-0.539139	-0.594981
H	3.589401	-0.978052	0.143894
H	5.322222	1.898354	3.781828
H	5.965779	0.274183	3.849713
H	1.817181	-1.695202	1.629808
H	2.676124	-0.388358	2.410524
H	7.078748	1.740176	5.535536
H	7.603800	2.835390	4.262331
H	8.253111	1.201640	4.339896
H	-1.101801	1.941397	-1.060817
H	-1.100762	-1.716371	-3.304025
H	-4.154971	-0.734666	1.457838
H	1.019059	2.584321	-2.115496
H	1.020670	-1.059318	-4.364224
H	2.095505	1.088666	-3.766345

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	1.717726
S2	C15	1.741172
S2	C13	1.819771
O3	C15	1.357853
O3	C16	1.367428
O4	C15	1.195494
N5	N6	1.312543
N5	C17	1.322383
N6	C25	1.309283
C7	H27	1.094087
C7	H26	1.094548
C7	C8	1.525122
C7	C9	1.527452
C8	H29	1.095047
C8	H28	1.094927
C8	C10	1.526089
C9	H30	1.094045
C9	C11	1.525478
C9	H31	1.093933
C10	H32	1.095695
C10	C12	1.524392
C10	H33	1.094717
C11	H34	1.092846
C11	H35	1.093476
C11	C13	1.519828
C12	H36	1.093253
C12	C14	1.521455
C12	H37	1.094706
C13	H38	1.089199
C13	H39	1.090927
C14	H40	1.090811
C14	H41	1.091758
C14	H42	1.091771
C16	C17	1.404427
C16	C21	1.366660
C17	C18	1.474342
C18	C19	1.393785
C18	C20	1.393546
C19	H43	1.082474
C19	C22	1.387532
C20	H44	1.082173
C20	C23	1.385716
C21	H45	1.081466
C21	C25	1.389916
C22	H46	1.081751
C22	C24	1.387949
C23	C24	1.389125
C23	H47	1.081943
C24	H48	1.082081

Solvation input


CPCM Dielectric	-0.02965811Eh
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	-1856.32101120	Eh
Nuclear Repulsion	2447.36673340	Eh
Electronic Energy	-4303.68774460	Eh
One Electron Energy	-7406.67963939	Eh
Two Electron Energy	3102.99189479	Eh
Potential Energy	-3706.92333285	Eh
Kinetic Energy	1850.60232164	Eh
Virial Ratio	2.00309018
Dispersion correction	-0.025949616	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	85.35890	-82.95741	2.40150
y	18.67997	-17.68804	0.99193
z	18.63616	-16.86066	1.77550
μ [Debye]			7.99899

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3210112	Eh
Final Single Point Energy	-1856.34696082
CPCM Dielectric	-0.02965811	Eh
Nuclear Repulsion	2447.3667334	Eh
Dispersion correction	-0.025949616	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License