PYRIDABEN_3

Title:	PYRIDABEN_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285537
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C19H26ClN2OS
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

50
PYRIDABEN_3
Cl	1.865753	2.553870	0.101533
S	-0.118087	-0.004659	-0.971949
O	4.531022	1.623412	0.655095
N	4.311778	-0.523366	-0.052046
N	3.483429	-1.450468	-0.546479
C	-6.604591	-0.546990	0.075120
C	5.767691	-0.903320	0.183508
C	-5.132213	-0.138950	0.135357
C	-7.417699	0.360480	-0.849759
C	-6.706676	-1.987893	-0.447784
C	-7.206397	-0.467329	1.486250
C	6.639971	-0.009780	-0.697088
C	5.980903	-2.364781	-0.207824
C	6.067694	-0.728265	1.671525
C	-4.239714	-0.871247	0.922972
C	-4.621100	0.949386	-0.563411
C	-2.405568	0.557136	0.300509
C	-2.902732	-0.536717	1.002781
C	-3.279358	1.294160	-0.483688
C	3.822067	0.760812	0.214631
C	-0.951964	0.923860	0.371973
C	1.580645	-0.035094	-0.559163
C	2.389967	0.968130	-0.107233
C	2.220290	-1.281632	-0.783249
H	-8.456145	0.028473	-0.863872
H	-7.411636	1.398043	-0.511698
H	-7.050400	0.329366	-1.877052
H	-6.190479	-2.695512	0.201702
H	-7.752663	-2.293413	-0.502940
H	-6.276321	-2.072305	-1.447069
H	-8.258921	-0.753984	1.461876
H	-6.698537	-1.133410	2.184414
H	-7.140814	0.547301	1.882190
H	6.537047	1.038065	-0.432169
H	6.393411	-0.138423	-1.751783
H	7.681927	-0.295481	-0.557740
H	5.813733	-2.554863	-1.272006
H	5.402296	-3.062900	0.403859
H	7.026456	-2.600853	-0.023509
H	7.099535	-1.025488	1.855009
H	5.421130	-1.362907	2.278896
H	5.950878	0.304396	1.985383
H	-4.595422	-1.721473	1.490678
H	-5.269797	1.552191	-1.182456
H	-2.239589	-1.127754	1.624745
H	-2.916968	2.152790	-1.037864
H	-0.803620	1.988070	0.219429
H	-0.503462	0.623234	1.317130
H	1.685335	-2.141094	-1.163628
H	3.924756	-2.345281	-0.720476

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Cl1	C23	1.683138
S2	C21	1.834019
S2	C22	1.748430
O3	C20	1.200294
N4	C7	1.523001
N4	C20	1.400017
N4	N5	1.337963
N5	C24	1.296181
N5	H50	1.012786
C6	C10	1.536246
C6	C11	1.536165
C6	C9	1.529721
C6	C8	1.529059
C7	C14	1.528019
C7	C12	1.527984
C7	C13	1.527897
C8	C15	1.397552
C8	C16	1.390679
C9	H27	1.091425
C9	H26	1.091265
C9	H25	1.090320
C10	H30	1.091284
C10	H29	1.091088
C10	H28	1.090420
C11	H31	1.091133
C11	H33	1.091120
C11	H32	1.090421
C12	H35	1.090744
C12	H36	1.089365
C12	H34	1.085705
C13	H37	1.093874
C13	H38	1.093761
C13	H39	1.087604
C14	H41	1.090741
C14	H40	1.089359
C14	H42	1.085607
C15	C18	1.380507
C15	H43	1.082452
C16	C19	1.387623
C16	H44	1.080462
C17	C21	1.500852
C17	C18	1.391716
C17	C19	1.386246
C18	H45	1.084400
C19	H46	1.084289
C20	C23	1.482393
C21	H48	1.088509
C21	H47	1.085273
C22	C24	1.418879
C22	C23	1.365907
C24	H49	1.081453

Total SCF energy

	Value	Units
Total Energy	-1782.63861111	Eh
Nuclear Repulsion	2307.86241766	Eh
Electronic Energy	-4090.50102878	Eh
One Electron Energy	-7003.37024265	Eh
Two Electron Energy	2912.86921388	Eh
Potential Energy	-3559.66193153	Eh
Kinetic Energy	1777.02332042	Eh
Virial Ratio	2.00315994
Dispersion correction	-0.024120272	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-21.19575	25.64407	4.44832
y	-21.11981	18.55597	-2.56384
z	3.35697	-3.84776	-0.49080
μ [Debye]			13.10979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.63861111	Eh
Final Single Point Energy	-1782.66273115
Nuclear Repulsion	2307.86241766	Eh
Zero point vibrational energy	0.42336557	Eh
Dispersion correction	-0.024120272	Eh


Total enthalpy	-1782.21327987	Eh
Final Gibbs free energy	-1782.29106248	Eh

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