pyridate_CONF198_gas

Title:	pyridate_CONF198_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375923
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_CONF198_gas
Cl	-6.212504	-1.057872	0.086686
S	0.934008	-0.276516	2.082443
O	-1.235284	-0.805194	0.900856
O	-0.981101	1.392811	1.320782
N	-3.253061	0.353794	-1.869358
N	-4.455514	0.015155	-1.478745
C	4.641612	1.047194	1.402627
C	5.771161	0.340198	0.655876
C	3.393771	1.268437	0.557672
C	5.420989	-1.042502	0.109240
C	2.283072	2.037530	1.261789
C	4.926212	-2.027037	1.162216
C	1.687390	1.332649	2.472854
C	4.717960	-3.427777	0.604750
C	-0.567982	0.279161	1.381205
C	-2.317002	-0.549595	0.106280
C	-2.182677	0.079259	-1.141081
C	-0.880432	0.492977	-1.697000
C	0.218091	-0.364087	-1.687784
C	-0.754069	1.756348	-2.268762
C	-3.563828	-0.926417	0.522264
C	1.424819	0.041998	-2.235842
C	0.456573	2.162848	-2.803750
C	1.549396	1.307424	-2.788098
C	-4.608873	-0.619544	-0.343678
H	5.009033	2.014705	1.759821
H	4.395993	0.476320	2.303491
H	6.630692	0.247825	1.326681
H	6.103863	0.974062	-0.171997
H	2.993507	0.312306	0.210887
H	3.667976	1.816590	-0.348648
H	6.309313	-1.457216	-0.377296
H	4.669338	-0.954401	-0.682519
H	2.666204	3.003142	1.608584
H	1.487330	2.265207	0.550169
H	5.642216	-2.064338	1.989599
H	3.985043	-1.672743	1.592864
H	2.447845	1.100974	3.219852
H	0.935225	1.950093	2.962239
H	4.364505	-4.116408	1.372239
H	5.644870	-3.835137	0.197782
H	3.980142	-3.427195	-0.199478
H	0.133953	-1.361799	-1.277653
H	-1.608642	2.418787	-2.286689
H	-3.728138	-1.413302	1.473226
H	2.268634	-0.635624	-2.233049
H	0.545625	3.149648	-3.237969
H	2.494024	1.624452	-3.210155

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	1.717259
S2	C15	1.748281
S2	C13	1.819180
O3	C15	1.360828
O3	C16	1.366307
O4	C15	1.189342
N5	N6	1.308873
N5	C17	1.323434
N6	C25	1.309480
C7	H27	1.094432
C7	H26	1.094835
C7	C8	1.527534
C7	C9	1.523156
C8	H29	1.094462
C8	H28	1.094215
C8	C10	1.527511
C9	H30	1.093004
C9	C11	1.523462
C9	H31	1.094110
C10	H32	1.094452
C10	H33	1.095273
C10	C12	1.524097
C11	H34	1.095200
C11	H35	1.091533
C11	C13	1.522620
C12	C14	1.521910
C12	H36	1.094813
C12	H37	1.093975
C13	H39	1.089260
C13	H38	1.090858
C14	H40	1.090038
C14	H42	1.091402
C14	H41	1.091205
C16	C21	1.367338
C16	C17	1.403357
C17	C18	1.475144
C18	C20	1.392475
C18	C19	1.393340
C19	H43	1.081996
C19	C22	1.386169
C20	C23	1.384597
C20	H44	1.081407
C21	H45	1.080918
C21	C25	1.391455
C22	H46	1.082221
C22	C24	1.386293
C23	H47	1.081781
C23	C24	1.387897
C24	H48	1.082109

Total SCF energy

	Value	Units
Total Energy	-1856.30780985	Eh
Nuclear Repulsion	2520.90199680	Eh
Electronic Energy	-4377.20980665	Eh
One Electron Energy	-7553.47837424	Eh
Two Electron Energy	3176.26856759	Eh
Potential Energy	-3706.95709858	Eh
Kinetic Energy	1850.64928873	Eh
Virial Ratio	2.00305759
Dispersion correction	-0.027504077	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	75.01663	-73.12796	1.88867
y	1.45894	-1.56071	-0.10177
z	5.53314	-4.56113	0.97201
μ [Debye]			5.40528

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30780985	Eh
Final Single Point Energy	-1856.33531393
Nuclear Repulsion	2520.9019968	Eh
Dispersion correction	-0.027504077	Eh

Report data

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