Pyridaben_CONF118_gas

Title:	Pyridaben_CONF118_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346156
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_CONF118_gas
Cl	-2.195168	-2.276134	-2.224055
S	-0.026475	-3.080341	-0.110354
O	-3.654585	0.133008	-1.505721
N	-2.589541	0.558546	0.480382
N	-1.692622	0.231634	1.389893
C	4.236871	2.244032	-0.173018
C	-3.392883	1.788728	0.773051
C	3.516837	0.941870	0.154478
C	5.519928	1.934195	-0.955098
C	3.315434	3.126208	-1.025517
C	4.619231	3.027184	1.082810
C	-2.924489	2.396248	2.093795
C	-4.870445	1.415307	0.909957
C	-3.174150	2.821627	-0.335033
C	3.224716	0.541474	1.452110
C	3.102528	0.097329	-0.878403
C	2.127781	-1.466547	0.672521
C	2.542059	-0.641326	1.706026
C	2.421115	-1.078293	-0.631218
C	-2.819617	-0.173548	-0.681954
C	1.398693	-2.745634	0.970573
C	-1.016748	-1.658401	0.101747
C	-1.958084	-1.337487	-0.820530
C	-0.943466	-0.802669	1.238491
H	6.048557	2.856743	-1.202734
H	6.194596	1.307431	-0.370479
H	5.316307	1.414876	-1.891838
H	3.042679	2.647169	-1.966193
H	2.391235	3.357073	-0.494014
H	3.807390	4.069883	-1.269680
H	5.135780	3.945921	0.801947
H	3.744939	3.315558	1.668853
H	5.292508	2.462720	1.730189
H	-3.061768	1.722700	2.937690
H	-3.523999	3.288531	2.276522
H	-1.877955	2.695471	2.068196
H	-5.292460	1.031837	-0.014250
H	-5.437031	2.302694	1.194800
H	-5.009658	0.670304	1.694808
H	-3.687550	3.745529	-0.065780
H	-3.557587	2.493329	-1.296148
H	-2.113414	3.053407	-0.441889
H	3.516404	1.152961	2.294425
H	3.304966	0.364594	-1.908251
H	2.327633	-0.915035	2.733357
H	2.096334	-1.692226	-1.462234
H	2.040121	-3.612192	0.790338
H	1.105181	-2.799944	2.020294
H	-0.247470	-0.984328	2.042823

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	1.705036
S2	C21	1.819763
S2	C22	1.745721
O3	C20	1.212328
N4	N5	1.318539
N4	C20	1.392811
N4	C7	1.498119
N5	C24	1.286056
C6	C11	1.528604
C6	C9	1.534237
C6	C10	1.534287
C6	C8	1.523591
C7	C13	1.530156
C7	C14	1.530547
C7	C12	1.527363
C8	C16	1.397049
C8	C15	1.389065
C9	H27	1.090246
C9	H25	1.091727
C9	H26	1.090775
C10	H29	1.090843
C10	H30	1.091860
C10	H28	1.090296
C11	H31	1.090772
C11	H33	1.091339
C11	H32	1.091326
C12	H34	1.088426
C12	H36	1.088771
C12	H35	1.090399
C13	H37	1.085958
C13	H38	1.090693
C13	H39	1.091055
C14	H42	1.091009
C14	H40	1.090721
C14	H41	1.085608
C15	C18	1.389068
C15	H43	1.080968
C16	H44	1.083051
C16	C19	1.381127
C17	C21	1.502154
C17	C18	1.385911
C17	C19	1.391590
C18	H45	1.084576
C19	H46	1.083044
C20	C23	1.454715
C21	H47	1.093086
C21	H48	1.091335
C22	C23	1.356353
C22	C24	1.424723
C24	H49	1.079055

Total SCF energy

	Value	Units
Total Energy	-1782.28918687	Eh
Nuclear Repulsion	2423.31376416	Eh
Electronic Energy	-4205.60295104	Eh
One Electron Energy	-7257.55768711	Eh
Two Electron Energy	3051.95473607	Eh
Potential Energy	-3559.07005005	Eh
Kinetic Energy	1776.78086318	Eh
Virial Ratio	2.00310017
Dispersion correction	-0.025391012	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.85801	-21.40681	1.45119
y	38.87110	-38.43059	0.44051
z	14.13716	-12.88881	1.24835
μ [Debye]			4.99280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.28918687	Eh
Final Single Point Energy	-1782.31457789
Nuclear Repulsion	2423.31376416	Eh
Dispersion correction	-0.025391012	Eh

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