pyridate_CONF292_gas

Title:	pyridate_CONF292_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375893
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_CONF292_gas
Cl	-6.036737	-2.254922	-1.605530
S	0.163448	-1.502738	2.498564
O	-1.968718	-1.211031	1.183152
O	-0.232402	-1.848496	-0.103363
N	-3.185355	0.268569	-1.888343
N	-4.253997	-0.451610	-2.119031
C	4.402215	0.807099	0.321720
C	5.836558	0.703332	-0.179494
C	3.853863	-0.514115	0.846748
C	6.384043	1.998030	-0.775625
C	2.415353	-0.382583	1.330421
C	6.399367	3.196660	0.171158
C	1.870980	-1.680063	1.903595
C	7.200846	2.966261	1.445233
C	-0.671653	-1.556911	0.962531
C	-2.738933	-0.955199	0.085955
C	-2.434407	0.077307	-0.815699
C	-1.281549	0.983860	-0.653067
C	-0.476500	1.267412	-1.753344
C	-1.001317	1.588877	0.570006
C	-3.860898	-1.706384	-0.130306
C	0.602259	2.125510	-1.626617
C	0.071813	2.458328	0.689550
C	0.879393	2.723920	-0.405134
C	-4.598004	-1.381966	-1.264271
H	3.756741	1.170052	-0.485775
H	4.336904	1.555906	1.117879
H	5.891770	-0.080651	-0.940854
H	6.482651	0.364860	0.636717
H	4.491626	-0.874147	1.661611
H	3.907748	-1.272488	0.059007
H	5.798371	2.256438	-1.663476
H	7.402878	1.816583	-1.131456
H	2.352510	0.399040	2.092324
H	1.785286	-0.052534	0.501800
H	6.815052	4.054179	-0.364234
H	5.376200	3.482444	0.431144
H	1.904942	-2.494411	1.179812
H	2.440387	-1.997212	2.779460
H	6.758929	2.189820	2.071242
H	7.254567	3.873593	2.047145
H	8.224186	2.660860	1.219466
H	-0.697994	0.806669	-2.706202
H	-1.632511	1.408282	1.430187
H	-4.147511	-2.511524	0.531435
H	1.225990	2.331961	-2.486155
H	0.273679	2.929539	1.642077
H	1.721466	3.396677	-0.308482

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	1.717109
S2	C13	1.816892
S2	C15	1.749207
O3	C16	1.364743
O3	C15	1.360399
O4	C15	1.189157
N5	C17	1.323280
N5	N6	1.309149
N6	C25	1.309396
C7	H26	1.095637
C7	C9	1.523795
C7	C8	1.522932
C7	H27	1.094919
C8	H29	1.094623
C8	H28	1.094233
C8	C10	1.526878
C9	C11	1.523336
C9	H30	1.095612
C9	H31	1.094792
C10	C12	1.527530
C10	H32	1.094562
C10	H33	1.094332
C11	C13	1.519317
C11	H34	1.093334
C11	H35	1.092030
C12	H37	1.093680
C12	H36	1.093059
C12	C14	1.522734
C13	H38	1.090036
C13	H39	1.091763
C14	H41	1.090154
C14	H42	1.091543
C14	H40	1.090889
C16	C21	1.367426
C16	C17	1.404202
C17	C18	1.475591
C18	C19	1.392521
C18	C20	1.393012
C19	C22	1.384237
C19	H43	1.081333
C20	C23	1.386306
C20	H44	1.082096
C21	C25	1.390845
C21	H45	1.080879
C22	C24	1.388135
C22	H46	1.081882
C23	C24	1.386022
C23	H47	1.081710
C24	H48	1.082142

Total SCF energy

	Value	Units
Total Energy	-1856.30857297	Eh
Nuclear Repulsion	2451.64259904	Eh
Electronic Energy	-4307.95117202	Eh
One Electron Energy	-7415.00407770	Eh
Two Electron Energy	3107.05290568	Eh
Potential Energy	-3706.96441278	Eh
Kinetic Energy	1850.65583981	Eh
Virial Ratio	2.00305445
Dispersion correction	-0.025787922	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	84.23236	-82.70105	1.53132
y	26.93311	-26.98778	-0.05467
z	10.68683	-9.28483	1.40200
μ [Debye]			5.27906

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30857297	Eh
Final Single Point Energy	-1856.3343609
Nuclear Repulsion	2451.64259904	Eh
Dispersion correction	-0.025787922	Eh

Report data

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