pyridate_CONF21_gas

Title:	pyridate_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375916
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_CONF21_gas
Cl	-5.763197	-0.080859	1.144902
S	0.987106	-3.088362	0.284710
O	-1.225340	-1.933159	-0.024534
O	0.226799	-0.706584	1.185413
N	-2.758991	1.258074	-0.791511
N	-3.920334	1.135054	-0.202406
C	4.343689	0.081667	1.557824
C	3.576023	1.281223	1.015427
C	4.591366	-1.013490	0.520997
C	3.426128	2.398008	2.041270
C	3.328004	-1.638429	-0.067812
C	2.640532	3.602449	1.530721
C	2.551096	-2.454291	0.954153
C	3.347721	4.377687	0.426793
C	-0.028635	-1.694058	0.573272
C	-2.122660	-0.906056	-0.082514
C	-1.859647	0.285874	-0.775721
C	-0.596098	0.554976	-1.487038
C	-0.006316	-0.395590	-2.317169
C	0.008471	1.801378	-1.341384
C	-3.337106	-1.056895	0.529428
C	1.177926	-0.106012	-2.977685
C	1.193688	2.084116	-1.997564
C	1.784909	1.129553	-2.813483
C	-4.210797	0.018823	0.418720
H	3.815514	-0.324791	2.426551
H	5.312343	0.419247	1.939238
H	2.578416	0.976429	0.687165
H	4.088890	1.653546	0.122334
H	5.214299	-1.798980	0.961380
H	5.179750	-0.593285	-0.299853
H	4.415882	2.725723	2.379202
H	2.922893	1.995396	2.925722
H	2.684812	-0.862181	-0.486461
H	3.597454	-2.287888	-0.904095
H	1.660704	3.265996	1.177171
H	2.442825	4.278837	2.366196
H	3.113166	-3.338323	1.261155
H	2.323924	-1.886879	1.855773
H	2.759918	5.239076	0.107256
H	3.528331	3.762262	-0.455401
H	4.316131	4.750247	0.766237
H	-0.475999	-1.357630	-2.475339
H	-0.454368	2.545076	-0.707093
H	-3.593848	-1.953072	1.076560
H	1.623366	-0.849447	-3.625161
H	1.657455	3.053209	-1.869911
H	2.712025	1.351867	-3.325247

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	1.716748
S2	C15	1.749023
S2	C13	1.815562
O3	C16	1.365095
O3	C15	1.358913
O4	C15	1.189566
N5	C17	1.324478
N5	N6	1.308012
N6	C25	1.310014
C7	H27	1.094407
C7	H26	1.094926
C7	C9	1.528307
C7	C8	1.523955
C8	H28	1.093561
C8	C10	1.523821
C8	H29	1.095113
C9	H31	1.093875
C9	C11	1.527524
C9	H30	1.094978
C10	H32	1.095996
C10	C12	1.525942
C10	H33	1.094348
C11	C13	1.521062
C11	H35	1.092598
C11	H34	1.091569
C12	H37	1.092981
C12	C14	1.523078
C12	H36	1.094651
C13	H38	1.091643
C13	H39	1.089258
C14	H42	1.091715
C14	H41	1.090704
C14	H40	1.090691
C16	C21	1.368249
C16	C17	1.403713
C17	C18	1.474769
C18	C20	1.392924
C18	C19	1.393031
C19	C22	1.386566
C19	H43	1.082193
C20	C23	1.383926
C20	H44	1.081495
C21	H45	1.080927
C21	C25	1.390238
C22	H46	1.081821
C22	C24	1.386366
C23	H47	1.081904
C23	C24	1.387969
C24	H48	1.082067

Total SCF energy

	Value	Units
Total Energy	-1856.30810668	Eh
Nuclear Repulsion	2551.39687443	Eh
Electronic Energy	-4407.70498111	Eh
One Electron Energy	-7614.65454131	Eh
Two Electron Energy	3206.94956020	Eh
Potential Energy	-3706.96027832	Eh
Kinetic Energy	1850.65217164	Eh
Virial Ratio	2.00305618
Dispersion correction	-0.028522841	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	64.33999	-62.72899	1.61100
y	19.08416	-20.31224	-1.22808
z	3.53647	-3.49360	0.04287
μ [Debye]			5.15010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30810668	Eh
Final Single Point Energy	-1856.33662952
Nuclear Repulsion	2551.39687443	Eh
Dispersion correction	-0.028522841	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License