pyridate_CONF365_gas

Title:	pyridate_CONF365_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375882
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_CONF365_gas
Cl	-6.230625	-0.463406	0.766873
S	0.876031	-2.726674	0.613504
O	-1.484322	-2.022666	0.068925
O	-0.276889	-0.369357	1.008627
N	-3.337122	0.697500	-1.436830
N	-4.493476	0.592283	-0.832299
C	3.710268	1.115612	1.283111
C	4.902092	2.012942	1.591098
C	4.070160	-0.054319	0.374366
C	4.540268	3.193552	2.484355
C	2.878312	-0.915248	-0.036057
C	5.691128	4.161055	2.746108
C	2.293635	-1.710805	1.122007
C	6.856525	3.548499	3.511764
C	-0.357606	-1.487371	0.610680
C	-2.495568	-1.155432	-0.230906
C	-2.344316	-0.142315	-1.190951
C	-1.095716	0.072845	-1.946436
C	-0.410722	-0.986184	-2.537922
C	-0.602073	1.367367	-2.087917
C	-3.700741	-1.288535	0.400872
C	0.752964	-0.751868	-3.253975
C	0.567061	1.595591	-2.792957
C	1.248353	0.536758	-3.377379
C	-4.680025	-0.370925	0.034791
H	2.917771	1.705028	0.810384
H	3.288059	0.750680	2.224736
H	5.326532	2.386960	0.652587
H	5.688779	1.413443	2.059253
H	4.832815	-0.677056	0.855008
H	4.535979	0.336908	-0.534731
H	4.156378	2.820391	3.440066
H	3.713018	3.742618	2.024166
H	2.105262	-0.280365	-0.475333
H	3.181975	-1.613231	-0.819690
H	6.050521	4.561673	1.793280
H	5.308612	5.018496	3.305585
H	3.022723	-2.421167	1.516828
H	1.976602	-1.077350	1.949296
H	6.524207	3.121620	4.459853
H	7.616152	4.296875	3.738184
H	7.346037	2.754039	2.948023
H	-0.792333	-1.996171	-2.467169
H	-1.137025	2.191760	-1.636537
H	-3.874728	-2.048645	1.149287
H	1.270854	-1.580958	-3.717336
H	0.946043	2.604273	-2.889307
H	2.160227	0.717168	-3.931202

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	1.717224
S2	C15	1.748640
S2	C13	1.816636
O3	C16	1.365508
O3	C15	1.359974
O4	C15	1.189467
N5	C17	1.323408
N5	N6	1.309077
N6	C25	1.309357
C7	C8	1.523319
C7	H27	1.094575
C7	C9	1.524493
C7	H26	1.094958
C8	H28	1.095829
C8	C10	1.524029
C8	H29	1.094278
C9	H30	1.095655
C9	H31	1.093848
C9	C11	1.526482
C10	H33	1.094345
C10	C12	1.526124
C10	H32	1.095447
C11	H35	1.092462
C11	C13	1.521798
C11	H34	1.092541
C12	H36	1.094321
C12	H37	1.092949
C12	C14	1.523025
C13	H38	1.091818
C13	H39	1.089120
C14	H42	1.090226
C14	H40	1.091574
C14	H41	1.090122
C16	C21	1.367224
C16	C17	1.403912
C17	C18	1.475145
C18	C20	1.392655
C18	C19	1.393060
C19	C22	1.386290
C19	H43	1.081992
C20	H44	1.081453
C20	C23	1.384212
C21	C25	1.391050
C21	H45	1.080816
C22	H46	1.081806
C22	C24	1.386072
C23	H47	1.081827
C23	C24	1.388105
C24	H48	1.082027

Total SCF energy

	Value	Units
Total Energy	-1856.30896362	Eh
Nuclear Repulsion	2436.47809124	Eh
Electronic Energy	-4292.78705486	Eh
One Electron Energy	-7384.80208741	Eh
Two Electron Energy	3092.01503255	Eh
Potential Energy	-3706.96330322	Eh
Kinetic Energy	1850.65433960	Eh
Virial Ratio	2.00305547
Dispersion correction	-0.024587389	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	79.28408	-77.47915	1.80493
y	25.32614	-26.23951	-0.91337
z	13.89630	-13.60753	0.28878
μ [Debye]			5.19386

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30896362	Eh
Final Single Point Energy	-1856.33355101
Nuclear Repulsion	2436.47809124	Eh
Dispersion correction	-0.024587389	Eh

Report data

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