pyridate_CONF67_gas

Title:	pyridate_CONF67_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375846
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_CONF67_gas
Cl	-6.446848	-1.790120	-0.234933
S	0.625181	-0.730240	1.856123
O	-1.699774	-0.535839	0.908809
O	-0.452722	-2.077254	-0.162788
N	-3.510706	-0.373078	-2.222475
N	-4.676298	-0.856501	-1.874100
C	4.414474	0.489472	1.322149
C	4.996105	1.882059	1.528696
C	3.273522	0.463083	0.312777
C	6.152286	1.905144	2.519650
C	2.721442	-0.927472	0.022442
C	6.733931	3.295040	2.742873
C	2.074537	-1.619403	1.213462
C	7.898110	3.297241	3.722886
C	-0.564216	-1.249623	0.683774
C	-2.697282	-0.639836	-0.017217
C	-2.527550	-0.227243	-1.348131
C	-1.273372	0.355322	-1.860334
C	-0.601290	1.358229	-1.165479
C	-0.765142	-0.089164	-3.078007
C	-3.912919	-1.134186	0.367466
C	0.566560	1.900373	-1.679375
C	0.407830	0.446180	-3.581856
C	1.078208	1.440557	-2.883028
C	-4.882314	-1.201168	-0.627559
H	4.076067	0.106017	2.290977
H	5.208026	-0.190195	0.990638
H	4.205939	2.557595	1.874331
H	5.333630	2.281970	0.566228
H	3.621494	0.892728	-0.631105
H	2.463398	1.115301	0.653742
H	6.943545	1.233852	2.167817
H	5.817661	1.495469	3.479189
H	2.001731	-0.874992	-0.797089
H	3.532321	-1.575111	-0.327599
H	7.060402	3.710060	1.784510
H	5.947091	3.962799	3.106572
H	1.767505	-2.634856	0.966017
H	2.756124	-1.688337	2.062221
H	7.594436	2.915374	4.699051
H	8.296229	4.301031	3.872466
H	8.715929	2.668821	3.366310
H	-0.997455	1.742951	-0.234780
H	-1.291363	-0.860947	-3.622871
H	-4.102217	-1.466111	1.378590
H	1.074783	2.686670	-1.137458
H	0.799097	0.087832	-4.524710
H	1.992538	1.861736	-3.280162

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	1.717203
S2	C15	1.748950
S2	C13	1.817761
O3	C15	1.360007
O3	C16	1.365050
O4	C15	1.189147
N5	C17	1.323760
N5	N6	1.309071
N6	C25	1.309619
C7	H27	1.096162
C7	H26	1.095529
C7	C9	1.523581
C7	C8	1.523238
C8	H29	1.095535
C8	H28	1.095525
C8	C10	1.522917
C9	H30	1.093889
C9	H31	1.094507
C9	C11	1.524051
C10	H33	1.095684
C10	C12	1.523138
C10	H32	1.095678
C11	H34	1.091957
C11	H35	1.095212
C11	C13	1.521770
C12	C14	1.521757
C12	H37	1.094210
C12	H36	1.094205
C13	H39	1.090736
C13	H38	1.089331
C14	H41	1.090168
C14	H42	1.091277
C14	H40	1.091301
C16	C21	1.367529
C16	C17	1.403700
C17	C18	1.474685
C18	C19	1.392961
C18	C20	1.392334
C19	C22	1.386320
C19	H43	1.082201
C20	C23	1.384312
C20	H44	1.081404
C21	H45	1.080916
C21	C25	1.390787
C22	H46	1.081771
C22	C24	1.386360
C23	H47	1.081886
C23	C24	1.388003
C24	H48	1.082177

Total SCF energy

	Value	Units
Total Energy	-1856.31008052	Eh
Nuclear Repulsion	2428.63199798	Eh
Electronic Energy	-4284.94207850	Eh
One Electron Energy	-7368.97387220	Eh
Two Electron Energy	3084.03179370	Eh
Potential Energy	-3706.96566565	Eh
Kinetic Energy	1850.65558514	Eh
Virial Ratio	2.00305540
Dispersion correction	-0.024944357	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.08288	-84.25453	1.82835
y	25.43582	-25.17072	0.26511
z	17.64129	-16.56590	1.07538
μ [Debye]			5.43349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31008052	Eh
Final Single Point Energy	-1856.33502487
Nuclear Repulsion	2428.63199798	Eh
Dispersion correction	-0.024944357	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License