Pyridaben_CONF7_gas

Title:	Pyridaben_CONF7_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346116
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_CONF7_gas
Cl	-0.076191	-0.861371	-2.733028
S	-0.393554	-3.504033	-0.831726
O	-1.351380	1.449737	-1.565918
N	-2.295353	0.419255	0.248539
N	-2.505900	-0.664600	0.975472
C	2.905239	2.034316	0.473317
C	-2.905593	1.682021	0.776726
C	2.435188	0.589626	0.583041
C	2.395561	2.613072	-0.854353
C	2.376203	2.905188	1.612702
C	4.438197	2.083568	0.504992
C	-3.876173	2.263422	-0.254298
C	-1.795041	2.676120	1.125386
C	-3.691427	1.371108	2.049302
C	2.827435	-0.340325	-0.383046
C	1.586936	0.139659	1.587405
C	1.477783	-2.068597	0.613931
C	2.356848	-1.637666	-0.375045
C	1.117228	-1.167561	1.604194
C	-1.548872	0.441150	-0.922890
C	0.840869	-3.417950	0.540816
C	-1.171731	-1.953910	-0.528919
C	-0.992796	-0.859374	-1.303348
C	-1.989330	-1.788687	0.623905
H	2.675786	3.664509	-0.945882
H	2.812828	2.088606	-1.714512
H	1.309681	2.541941	-0.929646
H	2.704346	2.547675	2.590432
H	2.746702	3.925002	1.499813
H	1.286155	2.958021	1.615608
H	4.885578	1.505316	-0.303651
H	4.787863	3.112409	0.400822
H	4.826470	1.690409	1.445578
H	-4.382610	3.124242	0.183695
H	-4.641244	1.532518	-0.519192
H	-3.379929	2.593114	-1.161520
H	-2.235501	3.553175	1.600884
H	-1.242165	3.011212	0.252427
H	-1.093615	2.234108	1.834955
H	-3.065285	0.968886	2.843528
H	-4.507002	0.670997	1.876424
H	-4.123707	2.306795	2.404809
H	3.493657	-0.039103	-1.181592
H	1.261357	0.809945	2.370863
H	2.644232	-2.315591	-1.169651
H	0.439668	-1.475563	2.391863
H	1.557690	-4.204737	0.300156
H	0.358826	-3.685725	1.481144
H	-2.210341	-2.634825	1.261322

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	1.698280
S2	C22	1.760719
S2	C21	1.847994
O3	C20	1.212327
N4	C20	1.389230
N4	N5	1.321932
N4	C7	1.498650
N5	C24	1.286085
C6	C11	1.534076
C6	C10	1.528560
C6	C9	1.535395
C6	C8	1.523193
C7	C14	1.527629
C7	C13	1.530726
C7	C12	1.530707
C8	C16	1.389514
C8	C15	1.397137
C9	H25	1.091981
C9	H27	1.090809
C9	H26	1.090436
C10	H28	1.091535
C10	H30	1.091331
C10	H29	1.090887
C11	H33	1.090886
C11	H32	1.091619
C11	H31	1.090151
C12	H36	1.085360
C12	H34	1.090563
C12	H35	1.090744
C13	H38	1.086285
C13	H37	1.090564
C13	H39	1.091266
C14	H42	1.090303
C14	H40	1.088408
C14	H41	1.088671
C15	H43	1.082711
C15	C18	1.380076
C16	H44	1.081245
C16	C19	1.389148
C17	C21	1.493907
C17	C19	1.386538
C17	C18	1.391593
C18	H45	1.083315
C19	H46	1.083686
C20	C23	1.464695
C21	H47	1.091230
C21	H48	1.090085
C22	C24	1.422944
C22	C23	1.352689
C24	H49	1.082172

Total SCF energy

	Value	Units
Total Energy	-1782.28377281	Eh
Nuclear Repulsion	2585.77670819	Eh
Electronic Energy	-4368.06048100	Eh
One Electron Energy	-7582.88921045	Eh
Two Electron Energy	3214.82872945	Eh
Potential Energy	-3559.07417184	Eh
Kinetic Energy	1776.79039904	Eh
Virial Ratio	2.00309174
Dispersion correction	-0.032141332	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.50144	-7.41153	0.08991
y	31.42427	-31.59987	-0.17560
z	22.36620	-21.23632	1.12988
μ [Debye]			2.91538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28377281	Eh
Final Single Point Energy	-1782.31591414
Nuclear Repulsion	2585.77670819	Eh
Dispersion correction	-0.032141332	Eh

Report data

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