Pyridaben_CONF123_gas

Title:	Pyridaben_CONF123_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346153
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_CONF123_gas
Cl	-2.038924	-2.556954	2.401633
S	0.092393	-2.814522	0.154091
O	-3.838964	-0.296887	2.035107
N	-2.900432	0.530527	0.112188
N	-1.987678	0.461355	-0.834599
C	4.787043	2.130243	-0.755294
C	-3.871255	1.666844	-0.000665
C	3.828722	0.955614	-0.908769
C	4.286672	3.056572	0.360836
C	6.179418	1.596402	-0.393616
C	4.907175	2.951596	-2.038704
C	-3.754628	2.568389	1.230558
C	-5.290110	1.115738	-0.160196
C	-3.535438	2.497508	-1.237207
C	3.574767	0.118806	0.180343
C	3.176525	0.657109	-2.098643
C	2.069797	-1.250857	-1.108685
C	2.713977	-0.957963	0.089142
C	2.314684	-0.428002	-2.197331
C	-2.992907	-0.372888	1.169882
C	1.175370	-2.450576	-1.256465
C	-1.048790	-1.495377	0.152738
C	-1.981753	-1.415139	1.135655
C	-1.106685	-0.476841	-0.841854
H	4.957822	3.909591	0.478009
H	3.290801	3.440668	0.136272
H	4.234250	2.549800	1.324819
H	6.888084	2.419368	-0.281228
H	6.174886	1.039036	0.543730
H	6.558761	0.930874	-1.170337
H	5.593651	3.784473	-1.880200
H	5.301190	2.362729	-2.868833
H	3.949551	3.375802	-2.345337
H	-4.400108	3.437262	1.096600
H	-2.732837	2.932561	1.346410
H	-4.052979	2.067456	2.146421
H	-5.978435	1.947182	-0.316988
H	-5.626147	0.563763	0.712362
H	-5.356096	0.465564	-1.033853
H	-3.609684	1.924454	-2.159722
H	-2.539332	2.933959	-1.190556
H	-4.256475	3.313724	-1.291594
H	4.057143	0.309532	1.131023
H	3.326690	1.270724	-2.975919
H	2.531665	-1.571258	0.962841
H	1.828678	-0.628735	-3.145960
H	0.591094	-2.403210	-2.177232
H	1.774606	-3.362196	-1.329581
H	-0.398529	-0.429728	-1.654217

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	1.705787
S2	C21	1.815204
S2	C22	1.744260
O3	C20	1.212519
N4	N5	1.316932
N4	C20	1.394068
N4	C7	1.498816
N5	C24	1.287017
C6	C10	1.534440
C6	C11	1.528461
C6	C9	1.534341
C6	C8	1.523708
C7	C13	1.530463
C7	C12	1.530456
C7	C14	1.527027
C8	C15	1.396748
C8	C16	1.389340
C9	H25	1.091702
C9	H26	1.090742
C9	H27	1.090334
C10	H28	1.091839
C10	H29	1.090548
C10	H30	1.090928
C11	H31	1.090897
C11	H32	1.091387
C11	H33	1.091338
C12	H35	1.090917
C12	H34	1.090656
C12	H36	1.085704
C13	H38	1.085797
C13	H37	1.090722
C13	H39	1.091035
C14	H40	1.088548
C14	H41	1.088528
C14	H42	1.090441
C15	H43	1.082985
C15	C18	1.381560
C16	H44	1.081058
C16	C19	1.389235
C17	C21	1.503717
C17	C19	1.386438
C17	C18	1.391238
C18	H45	1.082921
C19	H46	1.084616
C20	C23	1.452546
C21	H48	1.093380
C21	H47	1.091528
C22	C23	1.357565
C22	C24	1.424774
C24	H49	1.078721

Total SCF energy

	Value	Units
Total Energy	-1782.28991409	Eh
Nuclear Repulsion	2378.51026211	Eh
Electronic Energy	-4160.80017621	Eh
One Electron Energy	-7167.87010298	Eh
Two Electron Energy	3007.06992677	Eh
Potential Energy	-3559.06137613	Eh
Kinetic Energy	1776.77146204	Eh
Virial Ratio	2.00310589
Dispersion correction	-0.024575873	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.88073	-21.48819	1.39254
y	38.39020	-37.76269	0.62751
z	-17.68795	16.24476	-1.44319
μ [Debye]			5.34125

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28991409	Eh
Final Single Point Energy	-1782.31448997
Nuclear Repulsion	2378.51026211	Eh
Dispersion correction	-0.024575873	Eh

Report data

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