pyridate_CONF40_gas

Title:	pyridate_CONF40_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/375874
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_CONF40_gas
Cl	-6.342495	-1.909145	-0.750590
S	0.753534	-1.771634	1.511116
O	-1.402765	-1.655118	0.217590
O	-1.267992	-0.076425	1.819570
N	-3.619140	0.675033	-1.445764
N	-4.764838	0.047953	-1.363070
C	3.906018	1.680219	0.928430
C	5.065274	1.496795	-0.046338
C	3.256292	0.376994	1.377379
C	6.269807	0.769636	0.540033
C	2.027484	0.610155	2.244371
C	7.447235	0.688081	-0.423290
C	1.414316	-0.667191	2.794740
C	8.648997	-0.033438	0.169117
C	-0.790683	-0.997469	1.238547
C	-2.526719	-1.086977	-0.308874
C	-2.500735	0.154091	-0.964862
C	-1.278318	0.961281	-1.138056
C	-0.066936	0.388565	-1.521021
C	-1.347576	2.339318	-0.945351
C	-3.713036	-1.761579	-0.222745
C	1.056193	1.181968	-1.697431
C	-0.222970	3.127212	-1.117697
C	0.982566	2.551171	-1.493198
C	-4.812294	-1.131076	-0.795341
H	3.141301	2.307411	0.460821
H	4.255461	2.235742	1.805500
H	5.386677	2.480780	-0.402008
H	4.712643	0.958332	-0.933544
H	3.977939	-0.231540	1.931942
H	2.974339	-0.207808	0.495718
H	5.987869	-0.243855	0.842029
H	6.586900	1.279416	1.456883
H	2.299962	1.233246	3.102783
H	1.274179	1.172884	1.687696
H	7.130825	0.181496	-1.340152
H	7.739132	1.698767	-0.724142
H	2.162768	-1.267764	3.315630
H	0.614576	-0.458095	3.504143
H	8.399294	-1.059594	0.443911
H	9.007138	0.468015	1.069698
H	9.479674	-0.075227	-0.535573
H	0.004567	-0.673364	-1.714464
H	-2.288451	2.788087	-0.657914
H	-3.791714	-2.719566	0.271571
H	1.989619	0.728159	-2.003456
H	-0.288414	4.195517	-0.960341
H	1.859977	3.168648	-1.634617

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	1.717239
S2	C13	1.817723
S2	C15	1.748780
O3	C16	1.364999
O3	C15	1.359963
O4	C15	1.189005
N5	N6	1.308698
N5	C17	1.324189
N6	C25	1.309457
C7	H26	1.093993
C7	H27	1.095431
C7	C8	1.525677
C7	C9	1.523842
C8	H28	1.094544
C8	H29	1.096096
C8	C10	1.524300
C9	H30	1.094819
C9	C11	1.521844
C9	H31	1.094905
C10	C12	1.523476
C10	H33	1.095919
C10	H32	1.094465
C11	H34	1.095152
C11	H35	1.092712
C11	C13	1.520031
C12	H37	1.094167
C12	H36	1.094248
C12	C14	1.521765
C13	H39	1.089292
C13	H38	1.091877
C14	H40	1.091265
C14	H42	1.090119
C14	H41	1.091222
C16	C21	1.367426
C16	C17	1.404010
C17	C18	1.475078
C18	C19	1.393597
C18	C20	1.393168
C19	C22	1.386372
C19	H43	1.081770
C20	C23	1.383914
C20	H44	1.081323
C21	H45	1.080869
C21	C25	1.390600
C22	C24	1.386308
C22	H46	1.082071
C23	H47	1.081813
C23	C24	1.387855
C24	H48	1.082186

Total SCF energy

	Value	Units
Total Energy	-1856.31003813	Eh
Nuclear Repulsion	2451.30820407	Eh
Electronic Energy	-4307.61824220	Eh
One Electron Energy	-7414.29847986	Eh
Two Electron Energy	3106.68023766	Eh
Potential Energy	-3706.96363792	Eh
Kinetic Energy	1850.65359978	Eh
Virial Ratio	2.00305645
Dispersion correction	-0.025588777	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	86.10426	-84.20537	1.89889
y	19.23127	-19.66966	-0.43839
z	9.44418	-8.66021	0.78396
μ [Debye]			5.33932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1856.31003813	Eh
Final Single Point Energy	-1856.33562691
Nuclear Repulsion	2451.30820407	Eh
Dispersion correction	-0.025588777	Eh

Report data

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