pyridate_CONF172_gas

Title:	pyridate_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375935
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_CONF172_gas
Cl	-6.203805	-0.511794	0.749195
S	0.878452	-2.834208	0.511714
O	-1.467111	-2.071195	-0.008492
O	-0.232853	-0.471105	0.987248
N	-3.297739	0.726582	-1.395212
N	-4.455568	0.603043	-0.796874
C	3.807668	0.927501	1.282854
C	5.025694	1.774171	1.629650
C	4.138003	-0.235702	0.354295
C	4.693286	2.969056	2.514121
C	2.922613	-1.050545	-0.082164
C	5.907787	3.820850	2.861599
C	2.317715	-1.865829	1.051503
C	5.561285	5.019419	3.733355
C	-0.332528	-1.572947	0.550947
C	-2.470780	-1.183501	-0.270846
C	-2.311308	-0.130726	-1.185800
C	-1.061973	0.106847	-1.933203
C	-0.385577	-0.931693	-2.569189
C	-0.559647	1.402625	-2.022123
C	-3.677815	-1.336018	0.352915
C	0.778701	-0.676165	-3.276828
C	0.609571	1.651824	-2.719840
C	1.282696	0.613063	-3.348037
C	-4.650579	-0.396963	0.025517
H	3.046790	1.555982	0.808447
H	3.354447	0.559875	2.208789
H	5.496187	2.127766	0.705598
H	5.775594	1.149156	2.126754
H	4.876742	-0.892031	0.827820
H	4.623585	0.158139	-0.543284
H	4.219731	2.618550	3.437595
H	3.944770	3.592532	2.013335
H	2.166785	-0.381719	-0.500634
H	3.207069	-1.731624	-0.887471
H	6.652829	3.200767	3.369199
H	6.383606	4.165717	1.938516
H	3.029371	-2.604461	1.425950
H	2.013528	-1.250155	1.896855
H	6.444283	5.614029	3.968184
H	5.114661	4.706263	4.678351
H	4.845445	5.675992	3.236247
H	-0.774388	-1.940967	-2.539839
H	-1.088022	2.211064	-1.535645
H	-3.858486	-2.127172	1.066806
H	1.290387	-1.488837	-3.774758
H	0.995360	2.660985	-2.775813
H	2.194820	0.809814	-3.895797

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	1.717384
S2	C15	1.748940
S2	C13	1.816758
O3	C16	1.365350
O3	C15	1.359596
O4	C15	1.189264
N5	C17	1.323585
N5	N6	1.309136
N6	C25	1.309339
C7	C8	1.523386
C7	H27	1.094492
C7	C9	1.524593
C7	H26	1.094982
C8	H28	1.095566
C8	C10	1.523330
C8	H29	1.095494
C9	H30	1.095778
C9	H31	1.093869
C9	C11	1.526970
C10	H33	1.095347
C10	C12	1.523583
C10	H32	1.095405
C11	H35	1.092384
C11	C13	1.521772
C11	H34	1.092576
C12	H37	1.094267
C12	C14	1.522035
C12	H36	1.094188
C13	H38	1.091898
C13	H39	1.089130
C14	H42	1.091161
C14	H40	1.090134
C14	H41	1.091127
C16	C21	1.367213
C16	C17	1.403890
C17	C18	1.475090
C18	C20	1.392580
C18	C19	1.393038
C19	C22	1.386215
C19	H43	1.081975
C20	H44	1.081395
C20	C23	1.384189
C21	H45	1.080836
C21	C25	1.391145
C22	H46	1.081754
C22	C24	1.386070
C23	H47	1.081837
C23	C24	1.388075
C24	H48	1.081999

Total SCF energy

	Value	Units
Total Energy	-1856.31010998	Eh
Nuclear Repulsion	2430.93945071	Eh
Electronic Energy	-4287.24956068	Eh
One Electron Energy	-7373.72247930	Eh
Two Electron Energy	3086.47291861	Eh
Potential Energy	-3706.96119485	Eh
Kinetic Energy	1850.65108488	Eh
Virial Ratio	2.00305786
Dispersion correction	-0.024237682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	77.27749	-75.46075	1.81675
y	27.13178	-28.10958	-0.97780
z	14.70739	-14.46353	0.24386
μ [Debye]			5.28067

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31010998	Eh
Final Single Point Energy	-1856.33434766
Nuclear Repulsion	2430.93945071	Eh
Dispersion correction	-0.024237682	Eh

Report data

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