pyridate_CONF60_gas

Title:	pyridate_CONF60_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375851
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_CONF60_gas
Cl	-5.359391	-1.012479	-1.482662
S	1.013552	-2.459599	1.946240
O	-1.138061	-1.379605	1.253434
O	0.356009	-1.446131	-0.429427
N	-2.635739	1.449405	-0.438014
N	-3.692644	0.901686	-0.977733
C	3.671118	-0.319293	-0.608100
C	3.550847	1.121263	-1.089565
C	3.530260	-0.438470	0.905133
C	3.734220	1.296745	-2.594734
C	3.691289	-1.858104	1.435790
C	2.694453	0.592928	-3.464742
C	2.567627	-2.820174	1.071807
C	1.266225	1.057903	-3.213894
C	0.067049	-1.678108	0.701062
C	-1.993664	-0.617453	0.507323
C	-1.786391	0.755870	0.307646
C	-0.647840	1.513064	0.861660
C	-0.095138	2.544381	0.102512
C	-0.143036	1.269824	2.138772
C	-3.101332	-1.205137	-0.038384
C	0.951622	3.299919	0.600906
C	0.902649	2.032866	2.635138
C	1.456324	3.045540	1.868123
C	-3.934486	-0.369442	-0.773230
H	4.641964	-0.725567	-0.915483
H	2.912310	-0.930961	-1.100953
H	4.299078	1.731944	-0.573594
H	2.581840	1.520835	-0.778855
H	2.567454	-0.025526	1.223118
H	4.287966	0.190643	1.381699
H	4.732098	0.945387	-2.876719
H	3.717247	2.366381	-2.827761
H	4.622996	-2.285330	1.050155
H	3.799052	-1.837868	2.523195
H	2.950427	0.765418	-4.513587
H	2.753759	-0.489498	-3.322298
H	2.362571	-2.839345	0.001911
H	2.825648	-3.837382	1.368038
H	1.180023	2.141362	-3.322186
H	0.921743	0.794726	-2.213586
H	0.573192	0.602366	-3.921324
H	-0.491857	2.749192	-0.882231
H	-0.578777	0.510124	2.772452
H	-3.307985	-2.258807	0.086057
H	1.376345	4.089380	-0.004641
H	1.279047	1.836303	3.630092
H	2.275172	3.636308	2.256625

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	1.716725
S2	C15	1.748446
S2	C13	1.819285
O3	C16	1.367338
O3	C15	1.358863
O4	C15	1.189671
N5	N6	1.307035
N5	C17	1.326044
N6	C25	1.309991
C7	C9	1.524440
C7	H27	1.092168
C7	H26	1.096396
C7	C8	1.523639
C8	H29	1.093240
C8	H28	1.094992
C8	C10	1.526418
C9	H30	1.094821
C9	C11	1.524102
C9	H31	1.094083
C10	H33	1.094857
C10	H32	1.094865
C10	C12	1.527543
C11	H35	1.092919
C11	H34	1.095132
C11	C13	1.523377
C12	H36	1.093321
C12	H37	1.093368
C12	C14	1.522814
C13	H39	1.090431
C13	H38	1.089538
C14	H41	1.090205
C14	H40	1.092264
C14	H42	1.090076
C16	C17	1.403157
C16	C21	1.367515
C17	C18	1.475321
C18	C19	1.394776
C18	C20	1.394635
C19	C22	1.383814
C19	H43	1.081227
C20	C23	1.386387
C20	H44	1.081002
C21	H45	1.080931
C21	C25	1.390155
C22	H46	1.081816
C22	C24	1.387542
C23	H47	1.081779
C23	C24	1.385777
C24	H48	1.081875

Total SCF energy

	Value	Units
Total Energy	-1856.30786427	Eh
Nuclear Repulsion	2590.52442083	Eh
Electronic Energy	-4446.83228509	Eh
One Electron Energy	-7693.12159853	Eh
Two Electron Energy	3246.28931344	Eh
Potential Energy	-3706.94951015	Eh
Kinetic Energy	1850.64164588	Eh
Virial Ratio	2.00306176
Dispersion correction	-0.029602734	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	56.65859	-55.16969	1.48890
y	9.91830	-10.88681	-0.96850
z	-8.79256	9.81152	1.01896
μ [Debye]			5.20486

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30786427	Eh
Final Single Point Energy	-1856.337467
Nuclear Repulsion	2590.52442083	Eh
Dispersion correction	-0.029602734	Eh

Report data

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