pyridate_CONF243_gas

Title:	pyridate_CONF243_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375902
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_CONF243_gas
Cl	-5.690060	-0.551187	-2.354831
S	0.858410	-2.963999	0.348262
O	-1.459604	-2.020423	-0.027147
O	0.129684	-0.932438	-1.192051
N	-3.154757	1.176077	-0.081715
N	-4.170802	0.921320	-0.867785
C	4.467960	0.834873	1.102350
C	5.697503	1.608693	0.633652
C	4.096891	-0.353487	0.223160
C	5.586185	2.232343	-0.756064
C	2.832756	-1.046037	0.717768
C	4.422389	3.203671	-0.920073
C	2.464235	-2.256019	-0.125881
C	4.426705	3.899005	-2.274247
C	-0.180971	-1.791164	-0.429767
C	-2.374161	-1.046400	-0.309720
C	-2.269353	0.244649	0.232279
C	-1.179290	0.650454	1.139944
C	-0.824708	-0.127750	2.239028
C	-0.506682	1.846812	0.905616
C	-3.435820	-1.333894	-1.121636
C	0.188609	0.286010	3.089381
C	0.515320	2.249174	1.748394
C	0.865381	1.469840	2.842427
C	-4.320709	-0.285237	-1.353337
H	3.607032	1.506670	1.173671
H	4.645873	0.477973	2.121580
H	6.567846	0.945452	0.655494
H	5.907727	2.400480	1.359288
H	4.933275	-1.060424	0.189861
H	3.934816	-0.022704	-0.807112
H	5.511712	1.449512	-1.517479
H	6.520464	2.759597	-0.972442
H	2.953936	-1.355365	1.759289
H	2.012075	-0.325909	0.708694
H	3.472587	2.676479	-0.791760
H	4.461533	3.952731	-0.122535
H	2.433035	-2.016753	-1.188932
H	3.181970	-3.067742	0.004720
H	3.581626	4.579523	-2.378733
H	4.367945	3.176401	-3.089644
H	5.338483	4.480856	-2.418173
H	-1.352474	-1.047710	2.453322
H	-0.786156	2.455283	0.056413
H	-3.569451	-2.308667	-1.569025
H	0.448746	-0.322295	3.944949
H	1.039121	3.175412	1.552377
H	1.663419	1.786343	3.500728

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	1.717219
S2	C15	1.749624
S2	C13	1.817889
O3	C16	1.365644
O3	C15	1.359987
O4	C15	1.189535
N5	C17	1.322910
N5	N6	1.309639
N6	C25	1.309203
C7	H26	1.094347
C7	C9	1.524095
C7	H27	1.094468
C7	C8	1.526516
C8	C10	1.527299
C8	H29	1.094380
C8	H28	1.094469
C9	C11	1.523909
C9	H31	1.094142
C9	H30	1.095631
C10	C12	1.524729
C10	H33	1.094392
C10	H32	1.094588
C11	H34	1.093222
C11	C13	1.520397
C11	H35	1.091872
C12	H37	1.094847
C12	H36	1.093855
C12	C14	1.522266
C13	H38	1.090091
C13	H39	1.091373
C14	H42	1.091148
C14	H40	1.090037
C14	H41	1.091092
C16	C21	1.367107
C16	C17	1.404121
C17	C18	1.475388
C18	C19	1.392593
C18	C20	1.392330
C19	C22	1.386041
C19	H43	1.082028
C20	H44	1.081429
C20	C23	1.384434
C21	H45	1.080831
C21	C25	1.391544
C22	C24	1.385807
C22	H46	1.081528
C23	C24	1.388097
C23	H47	1.081992
C24	H48	1.081850

Total SCF energy

	Value	Units
Total Energy	-1856.30861503	Eh
Nuclear Repulsion	2492.43849828	Eh
Electronic Energy	-4348.74711331	Eh
One Electron Energy	-7496.66027001	Eh
Two Electron Energy	3147.91315671	Eh
Potential Energy	-3706.96228632	Eh
Kinetic Energy	1850.65367129	Eh
Virial Ratio	2.00305565
Dispersion correction	-0.026540068	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	73.01775	-71.35745	1.66030
y	22.75317	-23.81109	-1.05791
z	7.96730	-7.39799	0.56931
μ [Debye]			5.20907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30861503	Eh
Final Single Point Energy	-1856.3351551
Nuclear Repulsion	2492.43849828	Eh
Dispersion correction	-0.026540068	Eh

Report data

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