Pyridaben_CONF83_gas

Title:	Pyridaben_CONF83_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346110
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H25ClN2OS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Pyridaben_CONF83_gas
Cl	-1.511416	-1.530810	-2.625818
S	-0.230857	-3.409432	-0.349931
O	-2.661896	0.890886	-1.529645
N	-2.172138	0.506109	0.676067
N	-1.689480	-0.275680	1.625832
C	3.434188	2.274908	0.000340
C	-2.731622	1.817522	1.137607
C	2.906029	0.856054	0.177907
C	4.725496	2.237167	-0.827188
C	2.379579	3.115540	-0.731670
C	3.741357	2.951333	1.336481
C	-2.552469	1.939552	2.649461
C	-4.227092	1.879437	0.819986
C	-1.966194	2.964274	0.471457
C	2.579473	0.088019	-0.944006
C	2.711933	0.270382	1.421735
C	1.892785	-1.772592	0.423776
C	2.082278	-1.195132	-0.829577
C	2.210723	-1.020035	1.542187
C	-2.191213	0.172995	-0.674193
C	1.329432	-3.152928	0.577889
C	-1.031825	-1.888661	-0.005321
C	-1.565278	-1.112215	-0.976558
C	-1.156523	-1.406606	1.328872
H	5.492957	1.640594	-0.332294
H	4.565644	1.812808	-1.818735
H	5.120633	3.245858	-0.963971
H	2.145954	2.715359	-1.718385
H	1.447281	3.156063	-0.166046
H	2.733078	4.139441	-0.869014
H	4.110865	3.962674	1.161624
H	2.854335	3.037079	1.966576
H	4.509973	2.419488	1.899873
H	-2.960524	2.904351	2.952023
H	-1.505993	1.910230	2.948893
H	-3.082437	1.164674	3.199903
H	-4.641825	2.800568	1.230985
H	-4.754281	1.045118	1.285078
H	-4.429316	1.868447	-0.246965
H	-2.117055	3.003355	-0.602894
H	-0.896355	2.879332	0.670458
H	-2.305850	3.910532	0.894124
H	2.703527	0.502447	-1.936865
H	2.940868	0.815132	2.326908
H	1.812019	-1.745396	-1.722974
H	2.062778	-1.437783	2.531389
H	1.997655	-3.908976	0.159291
H	1.190726	-3.401668	1.630420
H	-0.798960	-1.993000	2.164286

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	C23	1.702405
S2	C21	1.833343
S2	C22	1.753012
O3	C20	1.211903
N4	N5	1.321441
N4	C20	1.390874
N4	C7	1.498615
N5	C24	1.284999
C6	C11	1.528783
C6	C9	1.534178
C6	C10	1.534503
C6	C8	1.524345
C7	C12	1.527315
C7	C13	1.530081
C7	C14	1.531233
C8	C16	1.388450
C8	C15	1.398287
C9	H26	1.090320
C9	H27	1.091925
C9	H25	1.090787
C10	H29	1.091216
C10	H30	1.091878
C10	H28	1.090106
C11	H31	1.090835
C11	H33	1.091348
C11	H32	1.091412
C12	H36	1.088250
C12	H35	1.088867
C12	H34	1.090362
C13	H39	1.086002
C13	H37	1.090599
C13	H38	1.091021
C14	H42	1.090604
C14	H40	1.085595
C14	H41	1.091500
C15	H43	1.083009
C15	C18	1.380860
C16	C19	1.389567
C16	H44	1.080973
C17	C21	1.498814
C17	C19	1.385016
C17	C18	1.392933
C18	H45	1.083508
C19	H46	1.083938
C20	C23	1.461158
C21	H47	1.092408
C21	H48	1.090382
C22	C23	1.353049
C22	C24	1.424078
C24	H49	1.081492

Total SCF energy

	Value	Units
Total Energy	-1782.28607408	Eh
Nuclear Repulsion	2511.61642905	Eh
Electronic Energy	-4293.90250313	Eh
One Electron Energy	-7434.33217769	Eh
Two Electron Energy	3140.42967456	Eh
Potential Energy	-3559.06776574	Eh
Kinetic Energy	1776.78169166	Eh
Virial Ratio	2.00309795
Dispersion correction	-0.028339286	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.33849	-17.33099	1.00750
y	36.42377	-36.31887	0.10490
z	18.95143	-17.68628	1.26515
μ [Debye]			4.11949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28607408	Eh
Final Single Point Energy	-1782.31441337
Nuclear Repulsion	2511.61642905	Eh
Dispersion correction	-0.028339286	Eh

Report data

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