pyridate_CONF309_gas

Title:	pyridate_CONF309_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375890
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_CONF309_gas
Cl	-6.247209	-0.844340	0.437344
S	0.898302	-2.959972	0.209146
O	-1.397481	-2.036353	-0.241821
O	-0.316207	-0.914425	1.388103
N	-3.175080	1.074703	-0.770206
N	-4.385441	0.748284	-0.395442
C	5.225761	0.061333	1.019849
C	4.743906	1.362479	0.384764
C	4.146369	-0.802326	1.667491
C	4.043314	2.307993	1.354815
C	3.050262	-1.248774	0.703702
C	3.806289	3.705560	0.785585
C	2.215419	-2.366374	1.308617
C	5.074026	4.535528	0.632086
C	-0.340568	-1.781459	0.574921
C	-2.395389	-1.106234	-0.292943
C	-2.180276	0.200798	-0.758863
C	-0.871140	0.694017	-1.225326
C	-0.050854	-0.071680	-2.051331
C	-0.456862	1.969663	-0.849993
C	-3.657343	-1.468611	0.089829
C	1.171896	0.424472	-2.475766
C	0.765509	2.460337	-1.273723
C	1.586260	1.687449	-2.083229
C	-4.628319	-0.477302	-0.002757
H	5.980153	0.299251	1.775950
H	5.740994	-0.533954	0.259559
H	4.070866	1.149261	-0.452267
H	5.613674	1.859042	-0.054519
H	3.693321	-0.275406	2.512301
H	4.632968	-1.685175	2.095310
H	4.630743	2.392440	2.276405
H	3.081211	1.878189	1.647869
H	2.404646	-0.407438	0.441915
H	3.495159	-1.600629	-0.231552
H	3.306897	3.619016	-0.184254
H	3.108545	4.240672	1.434546
H	2.831029	-3.246486	1.503897
H	1.766238	-2.069743	2.256318
H	5.585127	4.651735	1.589262
H	4.849294	5.534648	0.258075
H	5.781395	4.083613	-0.064012
H	-0.367379	-1.048304	-2.392194
H	-1.097824	2.571847	-0.220967
H	-3.881332	-2.461360	0.453904
H	1.797287	-0.178210	-3.120539
H	1.078290	3.450683	-0.971196
H	2.541807	2.073309	-2.414052

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	1.717327
S2	C13	1.815487
S2	C15	1.748566
O3	C16	1.365121
O3	C15	1.359817
O4	C15	1.188952
N5	C17	1.324188
N5	N6	1.308423
N6	C25	1.309676
C7	C9	1.526576
C7	H26	1.094258
C7	C8	1.525942
C7	H27	1.094474
C8	H29	1.093636
C8	H28	1.095019
C8	C10	1.525066
C9	H31	1.095094
C9	H30	1.093893
C9	C11	1.526321
C10	C12	1.527546
C10	H32	1.096144
C10	H33	1.093734
C11	H34	1.092336
C11	H35	1.093817
C11	C13	1.520498
C12	H37	1.092860
C12	H36	1.094290
C12	C14	1.523012
C13	H39	1.089904
C13	H38	1.091653
C14	H41	1.090243
C14	H42	1.090482
C14	H40	1.091290
C16	C21	1.367611
C16	C17	1.404168
C17	C18	1.474683
C18	C19	1.393358
C18	C20	1.392758
C19	C22	1.386156
C19	H43	1.081744
C20	H44	1.081264
C20	C23	1.383654
C21	C25	1.390705
C21	H45	1.080866
C22	H46	1.081699
C22	C24	1.385963
C23	H47	1.081730
C23	C24	1.387908
C24	H48	1.082313

Total SCF energy

	Value	Units
Total Energy	-1856.30769073	Eh
Nuclear Repulsion	2499.13982367	Eh
Electronic Energy	-4355.44751440	Eh
One Electron Energy	-7510.01142780	Eh
Two Electron Energy	3154.56391340	Eh
Potential Energy	-3706.95837740	Eh
Kinetic Energy	1850.65068667	Eh
Virial Ratio	2.00305676
Dispersion correction	-0.026951308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	74.54527	-72.75279	1.79248
y	24.02626	-25.06763	-1.04137
z	7.15073	-7.02442	0.12631
μ [Debye]			5.27898

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.30769073	Eh
Final Single Point Energy	-1856.33464204
Nuclear Repulsion	2499.13982367	Eh
Dispersion correction	-0.026951308	Eh

Report data

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