Pyridaben_CONF36_water

Title:	Pyridaben_CONF36_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345944
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_CONF36_water
Cl	0.134423	-0.278650	-2.243953
S	-0.377124	-3.249807	-0.970442
O	-1.416553	1.738461	-0.908298
N	-2.655795	0.358010	0.439454
N	-2.922698	-0.849938	0.912688
C	3.519809	1.923734	0.192810
C	-3.457275	1.481374	1.041130
C	2.905297	0.535428	0.320330
C	2.449162	2.880098	-0.349700
C	3.995150	2.414141	1.564792
C	4.711966	1.945044	-0.761847
C	-4.235167	2.207465	-0.056915
C	-2.526983	2.428340	1.799865
C	-4.468529	0.914227	2.033315
C	3.363767	-0.566819	-0.399287
C	1.806198	0.340191	1.158710
C	1.600980	-1.966893	0.475768
C	2.719708	-1.793307	-0.328653
C	1.167779	-0.885989	1.240354
C	-1.697286	0.612931	-0.518614
C	0.814985	-3.233832	0.443700
C	-1.272501	-1.802006	-0.523016
C	-1.020188	-0.572010	-1.029187
C	-2.276126	-1.875694	0.477485
H	2.860417	3.884836	-0.468054
H	2.084169	2.551355	-1.324835
H	1.588200	2.953116	0.316913
H	4.766108	1.758504	1.973509
H	4.421396	3.416005	1.482477
H	3.181593	2.464105	2.289505
H	4.435606	1.644460	-1.774146
H	5.115274	2.957130	-0.822810
H	5.520056	1.292970	-0.425280
H	-4.883694	2.949453	0.409538
H	-4.871971	1.513823	-0.607504
H	-3.599033	2.730220	-0.765270
H	-3.130923	3.185489	2.300636
H	-1.820691	2.946321	1.156763
H	-1.966803	1.892328	2.567329
H	-3.999438	0.404087	2.872929
H	-5.179040	0.232937	1.567150
H	-5.033955	1.756212	2.433121
H	4.224182	-0.478239	-1.048455
H	1.423174	1.161861	1.751977
H	3.081683	-2.619774	-0.929415
H	0.310926	-0.999146	1.894806
H	1.442578	-4.108235	0.267981
H	0.256384	-3.396480	1.364923
H	-2.543536	-2.827752	0.915608

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	1.701424
S2	C22	1.760119
S2	C21	1.849642
O3	C20	1.223717
N4	C20	1.378992
N4	N5	1.324510
N4	C7	1.505434
N5	C24	1.288267
C6	C10	1.532574
C6	C11	1.527437
C6	C9	1.534677
C6	C8	1.523575
C7	C14	1.526015
C7	C13	1.529008
C7	C12	1.529061
C8	C16	1.396072
C8	C15	1.393912
C9	H25	1.092079
C9	H26	1.091870
C9	H27	1.091311
C10	H29	1.091876
C10	H28	1.091460
C10	H30	1.090679
C11	H31	1.091547
C11	H32	1.091188
C11	H33	1.091553
C12	H36	1.086143
C12	H34	1.090281
C12	H35	1.090783
C13	H38	1.086615
C13	H39	1.090922
C13	H37	1.090316
C14	H42	1.090179
C14	H40	1.088688
C14	H41	1.089170
C15	H43	1.081471
C15	C18	1.387110
C16	H44	1.083427
C16	C19	1.384833
C17	C19	1.393057
C17	C21	1.491292
C17	C18	1.388804
C18	H45	1.083969
C19	H46	1.084117
C20	C23	1.457131
C21	H47	1.090564
C21	H48	1.089560
C22	C24	1.419047
C22	C23	1.353795
C24	H49	1.081607

Solvation input


CPCM Dielectric	-0.02962529Eh
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	-1782.29457327	Eh
Nuclear Repulsion	2545.76407355	Eh
Electronic Energy	-4328.05864683	Eh
One Electron Energy	-7503.62181210	Eh
Two Electron Energy	3175.56316527	Eh
Potential Energy	-3559.03940924	Eh
Kinetic Energy	1776.74483596	Eh
Virial Ratio	2.00312354
Dispersion correction	-0.030306198	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.17336	-7.50576	-0.33240
y	26.42052	-27.34174	-0.92122
z	19.79834	-18.13315	1.66519
μ [Debye]			4.91033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29457327	Eh
Final Single Point Energy	-1782.32487947
CPCM Dielectric	-0.02962529	Eh
Nuclear Repulsion	2545.76407355	Eh
Dispersion correction	-0.030306198	Eh

Report data

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