Pyridaben_CONF116_gas

Title:	Pyridaben_CONF116_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346158
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_CONF116_gas
Cl	-2.343532	-1.953305	-2.253958
S	-0.156759	-3.216858	-0.360368
O	-3.544535	0.450681	-1.146488
N	-2.346886	0.523213	0.808586
N	-1.468709	-0.014956	1.633370
C	3.883696	2.265549	-0.348378
C	-2.969937	1.804518	1.272629
C	3.277329	0.878431	-0.167683
C	3.025777	3.283871	0.414942
C	5.313616	2.278647	0.206509
C	3.934933	2.689940	-1.815808
C	-2.659311	2.916898	0.267727
C	-2.370999	2.198001	2.621402
C	-4.477017	1.610725	1.449243
C	2.779872	0.122696	-1.225900
C	3.174185	0.326499	1.108093
C	2.078643	-1.647713	0.255007
C	2.188795	-1.114779	-1.021570
C	2.587118	-0.908889	1.316785
C	-2.708730	-0.035240	-0.415035
C	1.429760	-2.978187	0.506463
C	-1.031328	-1.768800	0.077197
C	-1.970905	-1.246463	-0.748119
C	-0.842680	-1.092113	1.316173
H	1.999811	3.288333	0.043852
H	2.988162	3.068470	1.483348
H	3.430268	4.291171	0.297197
H	5.759617	3.268484	0.090376
H	5.346814	2.030870	1.267840
H	5.946190	1.562043	-0.319061
H	4.374112	3.685205	-1.897054
H	4.547175	2.015385	-2.416839
H	2.941312	2.739012	-2.264101
H	-3.122237	2.748565	-0.699887
H	-1.581963	3.020361	0.128060
H	-3.032833	3.863767	0.659283
H	-2.564240	1.460895	3.398430
H	-2.836643	3.135759	2.925543
H	-1.295505	2.359397	2.569443
H	-4.983433	1.397543	0.512595
H	-4.907987	2.522004	1.865458
H	-4.681456	0.800108	2.150233
H	2.835325	0.498454	-2.237955
H	3.544469	0.871980	1.967239
H	1.787630	-1.658170	-1.868477
H	2.516128	-1.297664	2.326499
H	2.040601	-3.796395	0.116705
H	1.315746	-3.164458	1.575336
H	-0.155785	-1.462725	2.062380

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	1.704707
S2	C21	1.823569
S2	C22	1.747343
O3	C20	1.212317
N4	N5	1.319503
N4	C20	1.392856
N4	C7	1.498423
N5	C24	1.285610
C6	C11	1.528425
C6	C10	1.533865
C6	C9	1.534817
C6	C8	1.524607
C7	C14	1.529718
C7	C12	1.530917
C7	C13	1.527332
C8	C15	1.392272
C8	C16	1.393869
C9	H27	1.091847
C9	H26	1.090552
C9	H25	1.091024
C10	H28	1.091870
C10	H29	1.090376
C10	H30	1.090823
C11	H32	1.091377
C11	H31	1.090886
C11	H33	1.091172
C12	H35	1.091279
C12	H36	1.090594
C12	H34	1.085778
C13	H37	1.088320
C13	H39	1.088777
C13	H38	1.090283
C14	H40	1.085916
C14	H41	1.090596
C14	H42	1.091001
C15	H43	1.080983
C15	C18	1.386531
C16	C19	1.383612
C16	H44	1.082955
C17	C21	1.501479
C17	C19	1.389885
C17	C18	1.387732
C18	H45	1.083263
C19	H46	1.084301
C20	C23	1.456843
C21	H47	1.092933
C21	H48	1.090956
C22	C23	1.355281
C22	C24	1.424273
C24	H49	1.079816

Total SCF energy

	Value	Units
Total Energy	-1782.28822651	Eh
Nuclear Repulsion	2453.40218159	Eh
Electronic Energy	-4235.69040810	Eh
One Electron Energy	-7317.77172415	Eh
Two Electron Energy	3082.08131605	Eh
Potential Energy	-3559.06538748	Eh
Kinetic Energy	1776.77716097	Eh
Virial Ratio	2.00310172
Dispersion correction	-0.026203622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	23.91478	-22.41207	1.50270
y	37.99695	-37.72824	0.26871
z	15.97169	-14.83306	1.13863
μ [Debye]			4.84064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28822651	Eh
Final Single Point Energy	-1782.31443013
Nuclear Repulsion	2453.40218159	Eh
Dispersion correction	-0.026203622	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License