Pyridaben_CONF19_water

Title:	Pyridaben_CONF19_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345963
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_CONF19_water
Cl	0.212812	-0.424881	-2.291154
S	-0.341506	-3.322906	-0.885539
O	-1.320386	1.669155	-1.054834
N	-2.620733	0.360488	0.305384
N	-2.923589	-0.825024	0.813297
C	3.378333	1.976361	0.291399
C	-3.389298	1.524975	0.871957
C	2.755374	0.597580	0.473119
C	4.855130	1.939536	0.698707
C	3.263545	2.370004	-1.187323
C	2.674485	3.045086	1.125352
C	-4.112117	2.271136	-0.249660
C	-2.433847	2.439415	1.639318
C	-4.445466	1.013143	1.847118
C	1.642574	0.371184	1.276220
C	3.279713	-0.499664	-0.218905
C	1.542670	-1.952714	0.612855
C	1.050173	-0.884084	1.350728
C	2.683006	-1.745119	-0.160388
C	-1.636225	0.562921	-0.638048
C	0.800533	-3.245908	0.569934
C	-1.248814	-1.856223	-0.537571
C	-0.971531	-0.652036	-1.090837
C	-2.281626	-1.876411	0.435423
H	4.968874	1.668474	1.749945
H	5.427705	1.224807	0.106139
H	5.313049	2.920866	0.557491
H	2.220212	2.386596	-1.509224
H	3.680258	3.366105	-1.351225
H	3.801269	1.678287	-1.837369
H	3.149015	4.013058	0.956325
H	1.621229	3.149064	0.856901
H	2.731281	2.836587	2.195280
H	-4.746644	3.036322	0.197978
H	-4.758680	1.597503	-0.813431
H	-3.441385	2.769435	-0.942798
H	-3.014011	3.228446	2.118654
H	-1.691984	2.917781	1.005253
H	-1.914376	1.888448	2.424769
H	-4.017995	0.498533	2.705564
H	-5.169918	0.353106	1.372147
H	-4.987539	1.882153	2.220243
H	1.205292	1.175824	1.851493
H	4.157623	-0.375936	-0.841464
H	0.179500	-1.023227	1.981461
H	3.094432	-2.563208	-0.740265
H	1.461128	-4.102158	0.428589
H	0.215183	-3.412974	1.473483
H	-2.576290	-2.807203	0.901121

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	1.701478
S2	C22	1.759389
S2	C21	1.851643
O3	C20	1.223609
N4	C20	1.378513
N4	N5	1.324815
N4	C7	1.505897
N5	C24	1.288534
C6	C10	1.534519
C6	C9	1.532379
C6	C11	1.527433
C6	C8	1.523856
C7	C14	1.525910
C7	C13	1.529029
C7	C12	1.528806
C8	C15	1.390881
C8	C16	1.399204
C9	H25	1.091565
C9	H27	1.092081
C9	H26	1.090787
C10	H28	1.091989
C10	H29	1.092122
C10	H30	1.090953
C11	H33	1.091533
C11	H32	1.091891
C11	H31	1.091201
C12	H36	1.085644
C12	H34	1.090190
C12	H35	1.090717
C13	H38	1.086846
C13	H39	1.091031
C13	H37	1.090378
C14	H42	1.090066
C14	H40	1.088340
C14	H41	1.089072
C15	H43	1.081481
C15	C18	1.390032
C16	H44	1.083335
C16	C19	1.382260
C17	C18	1.388877
C17	C21	1.491630
C17	C19	1.393329
C18	H45	1.084092
C19	H46	1.083881
C20	C23	1.457037
C21	H48	1.089471
C21	H47	1.090655
C22	C24	1.419093
C22	C23	1.353904
C24	H49	1.081700

Solvation input


CPCM Dielectric	-0.02900128Eh
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	-1782.29410756	Eh
Nuclear Repulsion	2556.11236635	Eh
Electronic Energy	-4338.40647391	Eh
One Electron Energy	-7524.32918306	Eh
Two Electron Energy	3185.92270915	Eh
Potential Energy	-3559.03648942	Eh
Kinetic Energy	1776.74238186	Eh
Virial Ratio	2.00312467
Dispersion correction	-0.030705635	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.53393	-6.87818	-0.34425
y	27.73084	-28.57481	-0.84397
z	19.60198	-17.92829	1.67369
μ [Debye]			4.84412

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29410756	Eh
Final Single Point Energy	-1782.32481319
CPCM Dielectric	-0.02900128	Eh
Nuclear Repulsion	2556.11236635	Eh
Dispersion correction	-0.030705635	Eh

Report data

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