pyridate_CONF49_gas

Title:	pyridate_CONF49_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375860
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_CONF49_gas
Cl	-6.467711	-1.634396	-0.354455
S	0.816670	-2.505039	0.939516
O	-1.450542	-2.016993	-0.033725
O	-0.912467	-0.618441	1.650421
N	-3.558788	0.699782	-1.166464
N	-4.752435	0.195371	-0.986386
C	4.272383	0.561223	0.078287
C	5.127495	1.273434	1.119355
C	3.536615	-0.670815	0.596002
C	5.904275	2.450214	0.542581
C	2.476209	-0.361610	1.645018
C	6.747465	3.182645	1.578361
C	1.779487	-1.599578	2.187807
C	7.515354	4.358965	0.993082
C	-0.636100	-1.532256	0.941862
C	-2.554336	-1.280213	-0.353117
C	-2.460539	0.011539	-0.894018
C	-1.181720	0.692903	-1.168923
C	-0.118176	0.035985	-1.784836
C	-1.050390	2.040043	-0.839514
C	-3.794106	-1.828798	-0.170626
C	1.057342	0.717522	-2.059957
C	0.127745	2.714651	-1.108323
C	1.184263	2.055955	-1.721039
C	-4.871478	-1.026547	-0.529842
H	4.911576	0.261053	-0.758024
H	3.543973	1.265193	-0.336251
H	5.828022	0.558923	1.566427
H	4.498878	1.632914	1.940052
H	4.264209	-1.379404	1.008825
H	3.062311	-1.179158	-0.248319
H	5.203698	3.155636	0.081441
H	6.550764	2.098098	-0.269048
H	2.929459	0.144544	2.502411
H	1.735800	0.332184	1.238207
H	6.100538	3.534117	2.387938
H	7.448381	2.479414	2.038480
H	2.506358	-2.326747	2.555528
H	1.114546	-1.357441	3.016048
H	8.197594	4.034654	0.205321
H	8.109025	4.869168	1.751797
H	6.838609	5.095085	0.555656
H	-0.207904	-1.000289	-2.082773
H	-1.877788	2.553600	-0.369413
H	-3.926401	-2.819616	0.240842
H	1.873271	0.201264	-2.548192
H	0.220146	3.759350	-0.842734
H	2.102030	2.586338	-1.939990

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	1.717033
S2	C13	1.817995
S2	C15	1.748386
O3	C16	1.364997
O3	C15	1.360168
O4	C15	1.188904
N5	C17	1.324408
N5	N6	1.308301
N6	C25	1.309842
C7	H27	1.094530
C7	H26	1.094571
C7	C9	1.525549
C7	C8	1.523904
C8	H29	1.094499
C8	H28	1.095964
C8	C10	1.523439
C9	H30	1.096318
C9	H31	1.093734
C9	C11	1.523320
C10	H33	1.095753
C10	H32	1.095937
C10	C12	1.523242
C11	H34	1.093961
C11	C13	1.520726
C11	H35	1.093184
C12	H37	1.094316
C12	H36	1.094286
C12	C14	1.521819
C13	H39	1.089385
C13	H38	1.091941
C14	H42	1.091420
C14	H41	1.090138
C14	H40	1.091419
C16	C17	1.403565
C16	C21	1.367947
C17	C18	1.474859
C18	C19	1.393562
C18	C20	1.393034
C19	C22	1.386372
C19	H43	1.081980
C20	C23	1.383964
C20	H44	1.081352
C21	H45	1.080985
C21	C25	1.390458
C22	H46	1.081959
C22	C24	1.386498
C23	H47	1.081883
C23	C24	1.387635
C24	H48	1.082378

Total SCF energy

	Value	Units
Total Energy	-1856.30996870	Eh
Nuclear Repulsion	2445.98639776	Eh
Electronic Energy	-4302.29636646	Eh
One Electron Energy	-7403.68749693	Eh
Two Electron Energy	3101.39113047	Eh
Potential Energy	-3706.96116522	Eh
Kinetic Energy	1850.65119652	Eh
Virial Ratio	2.00305772
Dispersion correction	-0.025288491	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.52318	-82.61423	1.90895
y	28.83459	-29.55943	-0.72484
z	10.70150	-10.20314	0.49835
μ [Debye]			5.34252

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.3099687	Eh
Final Single Point Energy	-1856.33525719
Nuclear Repulsion	2445.98639776	Eh
Dispersion correction	-0.025288491	Eh

Report data

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