Pyridaben_CONF2_water

Title:	Pyridaben_CONF2_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345959
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_CONF2_water
Cl	0.109458	-1.389235	2.336804
S	-0.312651	-3.541240	-0.086392
O	-1.240406	1.096966	1.796530
N	-2.356651	0.455575	-0.099320
N	-2.622439	-0.451274	-1.026424
C	2.919521	2.147037	0.054001
C	-2.988149	1.805594	-0.315895
C	2.439563	0.792576	-0.452651
C	4.442340	2.247411	-0.088055
C	2.286089	3.309496	-0.707928
C	2.534252	2.275837	1.533819
C	-1.889906	2.823881	-0.622477
C	-3.818958	2.205693	0.903970
C	-3.929243	1.741209	-1.514918
C	1.478864	0.653033	-1.449689
C	2.938699	-0.380294	0.123612
C	1.466573	-1.753372	-1.205158
C	1.004183	-0.599738	-1.823398
C	2.460034	-1.625834	-0.237021
C	-1.509846	0.238501	0.966978
C	0.818510	-3.071281	-1.474957
C	-1.152338	-2.000204	0.036411
C	-0.925820	-1.094848	1.016507
C	-2.063033	-1.610554	-0.980172
H	4.795209	3.212319	0.281873
H	4.961158	1.472570	0.477886
H	4.749139	2.159821	-1.132023
H	2.659024	4.254540	-0.309734
H	2.528117	3.285214	-1.772056
H	1.198546	3.323202	-0.609844
H	2.843919	3.246652	1.926496
H	1.454058	2.189863	1.668454
H	3.006872	1.507203	2.147196
H	-1.205177	2.979907	0.207562
H	-2.353034	3.783998	-0.851191
H	-1.311657	2.519174	-1.496088
H	-3.224811	2.407562	1.789568
H	-4.553299	1.436044	1.145212
H	-4.367603	3.116808	0.664014
H	-4.376274	2.729133	-1.626246
H	-4.739733	1.027331	-1.373383
H	-3.418059	1.505405	-2.446326
H	1.067576	1.522331	-1.944911
H	3.698303	-0.323477	0.893968
H	0.241838	-0.670160	-2.590587
H	2.840410	-2.509342	0.261889
H	0.252918	-3.063423	-2.405762
H	1.535552	-3.892384	-1.519325
H	-2.323907	-2.296608	-1.774576

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	1.703423
S2	C22	1.759246
S2	C21	1.851621
O3	C20	1.223812
N4	N5	1.323835
N4	C20	1.378837
N4	C7	1.506070
N5	C24	1.288023
C6	C9	1.532721
C6	C11	1.534563
C6	C10	1.527443
C6	C8	1.523686
C7	C12	1.528738
C7	C13	1.529181
C7	C14	1.525601
C8	C15	1.391582
C8	C16	1.398871
C9	H25	1.091976
C9	H27	1.091635
C9	H26	1.090798
C10	H29	1.091575
C10	H30	1.092043
C10	H28	1.091214
C11	H31	1.092049
C11	H32	1.091942
C11	H33	1.091054
C12	H34	1.087273
C12	H35	1.090240
C12	H36	1.091061
C13	H38	1.090786
C13	H37	1.085378
C13	H39	1.090285
C14	H42	1.088317
C14	H40	1.090057
C14	H41	1.089288
C15	H43	1.081703
C15	C18	1.390833
C16	C19	1.382225
C16	H44	1.083363
C17	C19	1.393025
C17	C18	1.388127
C17	C21	1.493205
C18	H45	1.083840
C19	H46	1.083597
C20	C23	1.456489
C21	H47	1.089199
C21	H48	1.091021
C22	C23	1.353354
C22	C24	1.419378
C24	H49	1.081574

Solvation input


CPCM Dielectric	-0.02874938Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1782.29377986	Eh
Nuclear Repulsion	2588.17792036	Eh
Electronic Energy	-4370.47170023	Eh
One Electron Energy	-7588.43471869	Eh
Two Electron Energy	3217.96301846	Eh
Potential Energy	-3559.04174930	Eh
Kinetic Energy	1776.74796944	Eh
Virial Ratio	2.00312133
Dispersion correction	-0.032379019	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.10472	-6.33661	-0.23189
y	35.51328	-35.66929	-0.15601
z	-13.32384	11.25161	-2.07224
μ [Debye]			5.31490

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29377986	Eh
Final Single Point Energy	-1782.32615888
CPCM Dielectric	-0.02874938	Eh
Nuclear Repulsion	2588.17792036	Eh
Dispersion correction	-0.032379019	Eh

Report data

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