pyridate_CONF71_gas

Title:	pyridate_CONF71_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375842
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_CONF71_gas
Cl	-5.850294	-0.057137	1.032338
S	0.963640	-2.990988	0.302148
O	-1.281173	-1.906242	-0.034690
O	0.066707	-0.703436	1.312144
N	-2.813052	1.268160	-0.861460
N	-3.985333	1.147948	-0.293441
C	5.203219	0.258160	0.559391
C	4.411542	1.533471	0.275239
C	4.411862	-0.856244	1.240441
C	3.746333	2.142828	1.503469
C	3.188699	-1.309629	0.452004
C	3.081675	3.483712	1.219828
C	2.433728	-2.402790	1.189552
C	2.393070	4.072715	2.442070
C	-0.121604	-1.660508	0.631551
C	-2.185822	-0.886514	-0.116484
C	-1.912418	0.298052	-0.818638
C	-0.636528	0.559571	-1.510696
C	-0.010041	-0.414060	-2.286044
C	-0.058776	1.823656	-1.409547
C	-3.410317	-1.034132	0.474563
C	1.183698	-0.132227	-2.931838
C	1.133404	2.100474	-2.055545
C	1.761845	1.121662	-2.812984
C	-4.285003	0.037813	0.333636
H	6.062894	0.504814	1.189726
H	5.619181	-0.120327	-0.379518
H	3.650404	1.342971	-0.487618
H	5.092245	2.268471	-0.165833
H	4.099385	-0.531342	2.237587
H	5.076544	-1.710860	1.401273
H	4.489019	2.265983	2.300377
H	2.990268	1.456256	1.898079
H	2.519068	-0.466373	0.276581
H	3.491983	-1.674491	-0.533217
H	3.828729	4.188667	0.842466
H	2.350328	3.356938	0.416286
H	3.051530	-3.294248	1.315612
H	2.128767	-2.078116	2.184902
H	1.615471	3.405174	2.816050
H	1.923929	5.030607	2.216634
H	3.102489	4.237697	3.254631
H	-0.458673	-1.389753	-2.415336
H	-0.550263	2.585997	-0.820698
H	-3.674797	-1.923951	1.028233
H	1.656906	-0.895663	-3.534541
H	1.575429	3.084137	-1.967792
H	2.695097	1.340079	-3.315111

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	1.716781
S2	C15	1.748267
S2	C13	1.815109
O3	C16	1.365623
O3	C15	1.359729
O4	C15	1.189393
N5	N6	1.308182
N5	C17	1.324419
N6	C25	1.309743
C7	H27	1.094453
C7	C9	1.527079
C7	H26	1.094167
C7	C8	1.527715
C8	H29	1.094589
C8	H28	1.094336
C8	C10	1.523932
C9	H31	1.094549
C9	H30	1.094305
C9	C11	1.524244
C10	C12	1.523218
C10	H32	1.096272
C10	H33	1.094866
C11	C13	1.519526
C11	H35	1.093511
C11	H34	1.090990
C12	C14	1.521505
C12	H36	1.094282
C12	H37	1.093901
C13	H39	1.090475
C13	H38	1.091910
C14	H42	1.091215
C14	H41	1.090171
C14	H40	1.090932
C16	C21	1.367668
C16	C17	1.403911
C17	C18	1.474867
C18	C20	1.393535
C18	C19	1.393416
C19	C22	1.386179
C19	H43	1.081649
C20	C23	1.383920
C20	H44	1.081419
C21	C25	1.390684
C21	H45	1.080869
C22	H46	1.081671
C22	C24	1.385864
C23	H47	1.081979
C23	C24	1.388065
C24	H48	1.082034

Total SCF energy

	Value	Units
Total Energy	-1856.30975475	Eh
Nuclear Repulsion	2533.08545523	Eh
Electronic Energy	-4389.39520998	Eh
One Electron Energy	-7578.01326788	Eh
Two Electron Energy	3188.61805790	Eh
Potential Energy	-3706.96328060	Eh
Kinetic Energy	1850.65352585	Eh
Virial Ratio	2.00305634
Dispersion correction	-0.027225195	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	65.40526	-63.75135	1.65391
y	18.74125	-19.96525	-1.22400
z	6.87034	-6.80644	0.06391
μ [Debye]			5.23245

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30975475	Eh
Final Single Point Energy	-1856.33697995
Nuclear Repulsion	2533.08545523	Eh
Dispersion correction	-0.027225195	Eh

Report data

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