Pyridaben_CONF109_water

Title:	Pyridaben_CONF109_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345997
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_CONF109_water
Cl	-2.511059	-2.344636	-2.030847
S	-0.060688	-3.058097	-0.229048
O	-3.901353	0.054947	-1.183282
N	-2.558463	0.574989	0.604711
N	-1.549797	0.273080	1.402564
C	4.291140	2.226421	-0.312757
C	-3.310748	1.833225	0.947612
C	3.577462	0.912062	-0.019538
C	3.276006	3.223093	-0.886845
C	4.912914	2.837786	0.941573
C	5.406940	1.994121	-1.337636
C	-2.657683	2.505019	2.151392
C	-4.752809	1.489475	1.320175
C	-3.246547	2.810294	-0.226704
C	3.004744	0.178818	-1.062992
C	3.434299	0.400447	1.266517
C	2.167923	-1.495680	0.459139
C	2.315872	-1.000266	-0.833781
C	2.738499	-0.778971	1.501879
C	-2.940906	-0.207020	-0.469033
C	1.436260	-2.773087	0.761340
C	-1.037496	-1.656493	0.100209
C	-2.101119	-1.361324	-0.691691
C	-0.823268	-0.770048	1.192399
H	3.760148	4.177754	-1.103261
H	2.831366	2.862010	-1.815421
H	2.465676	3.412630	-0.180534
H	4.164234	3.074582	1.699441
H	5.654864	2.177877	1.394903
H	5.418412	3.769704	0.684031
H	6.148894	1.286661	-0.963208
H	5.024380	1.609095	-2.283527
H	5.921845	2.932696	-1.552501
H	-2.684131	1.886701	3.047095
H	-3.223879	3.412609	2.361384
H	-1.625798	2.797480	1.961234
H	-5.329344	1.090516	0.490079
H	-5.252551	2.396933	1.659778
H	-4.782137	0.770493	2.140099
H	-3.710772	3.749370	0.076051
H	-3.770297	2.458688	-1.110998
H	-2.212529	3.027246	-0.498153
H	3.086907	0.534837	-2.082813
H	3.853499	0.920606	2.116659
H	1.880485	-1.528834	-1.673231
H	2.632319	-1.137745	2.519142
H	2.050131	-3.643097	0.514287
H	1.205395	-2.852840	1.823764
H	-0.041304	-0.937547	1.917279

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	1.711225
S2	C21	1.817403
S2	C22	1.739844
O3	C20	1.225250
N4	N5	1.321032
N4	C20	1.382290
N4	C7	1.505547
N5	C24	1.288460
C6	C10	1.527650
C6	C11	1.532759
C6	C9	1.534089
C6	C8	1.524091
C7	C13	1.528564
C7	C14	1.528988
C7	C12	1.525414
C8	C15	1.398016
C8	C16	1.391468
C9	H25	1.092065
C9	H26	1.091027
C9	H27	1.091528
C10	H30	1.091021
C10	H29	1.091548
C10	H28	1.091310
C11	H32	1.090554
C11	H33	1.091887
C11	H31	1.091417
C12	H34	1.088715
C12	H36	1.089257
C12	H35	1.090135
C13	H37	1.086564
C13	H38	1.090207
C13	H39	1.090904
C14	H42	1.090846
C14	H40	1.090426
C14	H41	1.086240
C15	H43	1.083298
C15	C18	1.384674
C16	C19	1.389446
C16	H44	1.081219
C17	C21	1.502806
C17	C19	1.387997
C17	C18	1.392468
C18	H45	1.083338
C19	H46	1.083890
C20	C23	1.444727
C21	H47	1.093065
C21	H48	1.090139
C22	C23	1.358501
C22	C24	1.422869
C24	H49	1.079340

Solvation input


CPCM Dielectric	-0.03131532Eh
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	-1782.30031117	Eh
Nuclear Repulsion	2417.57989053	Eh
Electronic Energy	-4199.88020170	Eh
One Electron Energy	-7246.45931262	Eh
Two Electron Energy	3046.57911092	Eh
Potential Energy	-3559.03100273	Eh
Kinetic Energy	1776.73069156	Eh
Virial Ratio	2.00313476
Dispersion correction	-0.025311946	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.23468	-22.82047	2.41421
y	39.44744	-38.91358	0.53386
z	13.25509	-11.23953	2.01556
μ [Debye]			8.10826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30031117	Eh
Final Single Point Energy	-1782.32562312
CPCM Dielectric	-0.03131532	Eh
Nuclear Repulsion	2417.57989053	Eh
Dispersion correction	-0.025311946	Eh

Report data

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