PYRIDABEN_4

Title:	PYRIDABEN_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285536
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_4
Cl	3.952537	-0.631156	1.024204
S	2.305904	-2.563360	-1.093051
O	2.827104	2.022552	1.187109
N	1.132255	1.769887	-0.303717
N	0.548167	0.964067	-1.203590
C	-3.851083	-0.223615	0.012477
C	0.511693	3.134894	-0.046286
C	-2.545232	-1.014433	0.100668
C	-3.937337	0.869402	1.079127
C	-3.956925	0.438589	-1.369286
C	-5.031379	-1.188077	0.207330
C	0.080075	3.180563	1.418945
C	-0.715955	3.312620	-0.937235
C	1.546346	4.205859	-0.388272
C	-2.269873	-2.014057	-0.839448
C	-1.606261	-0.817118	1.107967
C	-0.157149	-2.529505	0.205107
C	-1.104933	-2.755800	-0.791791
C	-0.434299	-1.563251	1.161560
C	2.258630	1.328233	0.390003
C	1.166592	-3.232150	0.194061
C	2.006245	-0.852170	-0.798847
C	2.666001	-0.075506	0.100485
C	0.918809	-0.246693	-1.474622
H	-4.869569	1.422134	0.963096
H	-3.927680	0.457528	2.088905
H	-3.118815	1.589378	0.996967
H	-3.948192	-0.290545	-2.179209
H	-4.884929	1.005923	-1.448356
H	-3.130676	1.135675	-1.536475
H	-5.975660	-0.644086	0.157781
H	-5.053654	-1.962385	-0.559824
H	-4.974722	-1.680651	1.178690
H	0.926517	3.077830	2.091297
H	-0.645268	2.393710	1.631769
H	-0.395032	4.141129	1.614176
H	-1.507080	2.589186	-0.720695
H	-0.477671	3.312819	-2.004551
H	-1.135701	4.292623	-0.722350
H	1.095259	5.185799	-0.236523
H	1.852193	4.133880	-1.432707
H	2.424734	4.133891	0.245430
H	-2.985926	-2.228896	-1.622645
H	-1.783759	-0.084540	1.883174
H	-0.923224	-3.515976	-1.543284
H	0.271469	-1.385177	1.965885
H	1.666046	-3.166039	1.158521
H	1.076330	-4.284065	-0.074990
H	0.337560	-0.772093	-2.217929
H	-0.260801	1.366627	-1.659089

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	1.678445
S2	C21	1.844443
S2	C22	1.761966
O3	C20	1.200258
N4	C7	1.521385
N4	C20	1.394642
N4	N5	1.341744
N5	C24	1.294903
N5	H50	1.011911
C6	C11	1.536637
C6	C10	1.535899
C6	C9	1.529663
C6	C8	1.529189
C7	C12	1.528163
C7	C14	1.527883
C7	C13	1.527251
C8	C15	1.399603
C8	C16	1.391133
C9	H27	1.093204
C9	H26	1.090589
C9	H25	1.089969
C10	H30	1.093878
C10	H29	1.090556
C10	H28	1.089811
C11	H31	1.090893
C11	H33	1.090587
C11	H32	1.090218
C12	H35	1.091125
C12	H36	1.089279
C12	H34	1.085852
C13	H37	1.093675
C13	H38	1.093592
C13	H39	1.087551
C14	H41	1.090673
C14	H40	1.089399
C14	H42	1.085506
C15	C18	1.381861
C15	H43	1.082721
C16	C19	1.390353
C16	H44	1.081259
C17	C21	1.498707
C17	C18	1.394026
C17	C19	1.387538
C18	H45	1.084264
C19	H46	1.084785
C20	C23	1.490052
C21	H48	1.089523
C21	H47	1.088121
C22	C24	1.416260
C22	C23	1.359148
C24	H49	1.080000

Total SCF energy

	Value	Units
Total Energy	-1782.63985235	Eh
Nuclear Repulsion	2588.77979114	Eh
Electronic Energy	-4371.41964348	Eh
One Electron Energy	-7562.95054528	Eh
Two Electron Energy	3191.53090180	Eh
Potential Energy	-3559.68865976	Eh
Kinetic Energy	1777.04880741	Eh
Virial Ratio	2.00314625
Dispersion correction	-0.032605136	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-47.49017	46.57614	-0.91404
y	20.82305	-19.69923	1.12383
z	-2.50921	1.15125	-1.35796
μ [Debye]			5.04694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.63985235	Eh
Final Single Point Energy	-1782.6733161
Nuclear Repulsion	2588.77979114	Eh
Zero point vibrational energy	0.4238256	Eh
Dispersion correction	-0.032605136	Eh


Total enthalpy	-1782.22380374	Eh
Final Gibbs free energy	-1782.29942137	Eh

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