pyridate_CONF296_gas

Title:	pyridate_CONF296_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375892
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_CONF296_gas
Cl	-6.403651	-1.513293	-0.440900
S	0.922658	-2.790706	0.325623
O	-1.394596	-2.106715	-0.401392
O	-0.737539	-1.080669	1.493550
N	-3.433209	0.850428	-0.846266
N	-4.639706	0.355832	-0.729143
C	3.964994	1.379118	1.606630
C	4.746482	1.410623	0.297766
C	3.513810	-0.017599	2.029915
C	5.192497	2.807620	-0.128132
C	2.522227	-0.647448	1.058358
C	6.148392	3.515305	0.829801
C	2.026447	-2.002638	1.535074
C	7.443167	2.754020	1.078619
C	-0.516474	-1.835482	0.601590
C	-2.482001	-1.289801	-0.513045
C	-2.356549	0.084112	-0.772494
C	-1.058079	0.760241	-0.960310
C	-0.813049	1.961485	-0.300019
C	-0.088253	0.242643	-1.815759
C	-3.735362	-1.826050	-0.402177
C	0.386505	2.627594	-0.483997
C	1.105808	0.920328	-2.008753
C	1.348081	2.110309	-1.340971
C	-4.791260	-0.931105	-0.540085
H	3.086145	2.026981	1.517307
H	4.573686	1.803598	2.409772
H	4.132180	0.994018	-0.505065
H	5.615143	0.748864	0.376973
H	3.054702	0.043635	3.021115
H	4.390371	-0.665698	2.139566
H	4.305731	3.435050	-0.268897
H	5.669599	2.737967	-1.110784
H	1.674436	0.027773	0.922172
H	2.978395	-0.769470	0.074099
H	6.383907	4.499371	0.416442
H	5.650143	3.710586	1.783157
H	2.852618	-2.706927	1.652816
H	1.511341	-1.939584	2.493663
H	7.952731	2.522879	0.141315
H	7.269909	1.810608	1.597845
H	8.131448	3.336349	1.691245
H	-1.567393	2.367977	0.359587
H	-0.269433	-0.675051	-2.359907
H	-3.893147	-2.877241	-0.206156
H	0.569555	3.557210	0.038416
H	1.846162	0.516991	-2.686747
H	2.282505	2.636188	-1.488889

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	1.717145
S2	C13	1.817188
S2	C15	1.749203
O3	C16	1.364648
O3	C15	1.360382
O4	C15	1.189204
N5	C17	1.323586
N5	N6	1.309190
N6	C25	1.309549
C7	C9	1.527598
C7	H27	1.093493
C7	C8	1.524743
C7	H26	1.095482
C8	H28	1.093373
C8	H29	1.094884
C8	C10	1.527062
C9	H31	1.095634
C9	H30	1.094078
C9	C11	1.524424
C10	H33	1.094570
C10	H32	1.095371
C10	C12	1.527151
C11	C13	1.519735
C11	H35	1.091670
C11	H34	1.092346
C12	H36	1.093032
C12	C14	1.522468
C12	H37	1.093286
C13	H38	1.091991
C13	H39	1.090047
C14	H41	1.090706
C14	H42	1.090022
C14	H40	1.091614
C16	C17	1.403812
C16	C21	1.367760
C17	C18	1.475957
C18	C20	1.392933
C18	C19	1.392484
C19	C22	1.384369
C19	H43	1.081365
C20	C23	1.386465
C20	H44	1.082167
C21	H45	1.080890
C21	C25	1.390995
C22	H46	1.081947
C22	C24	1.388026
C23	C24	1.385887
C23	H47	1.081888
C24	H48	1.082394

Total SCF energy

	Value	Units
Total Energy	-1856.30732092	Eh
Nuclear Repulsion	2480.04641431	Eh
Electronic Energy	-4336.35373522	Eh
One Electron Energy	-7471.76434442	Eh
Two Electron Energy	3135.41060920	Eh
Potential Energy	-3706.95853874	Eh
Kinetic Energy	1850.65121782	Eh
Virial Ratio	2.00305628
Dispersion correction	-0.027392721	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	81.58453	-79.66189	1.92264
y	27.82666	-28.57529	-0.74863
z	11.87879	-11.68157	0.19722
μ [Debye]			5.26827

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30732092	Eh
Final Single Point Energy	-1856.33471364
Nuclear Repulsion	2480.04641431	Eh
Dispersion correction	-0.027392721	Eh

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