Pyridaben_CONF101_water

Title:	Pyridaben_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/346002
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_CONF101_water
Cl	-2.002453	-2.368598	2.686403
S	0.131040	-2.741664	0.448650
O	-3.863092	-0.206332	2.158948
N	-2.947097	0.512275	0.179659
N	-2.059924	0.368018	-0.785427
C	4.761690	2.125510	-1.076764
C	-3.934034	1.633259	-0.004215
C	3.809327	0.934815	-1.078689
C	6.183733	1.638871	-0.773155
C	4.779910	2.853827	-2.419600
C	4.325350	3.119755	0.005983
C	-5.341074	1.056854	-0.160017
C	-3.592565	2.406301	-1.274356
C	-3.845285	2.604292	1.173146
C	3.673274	0.147890	0.069793
C	3.044174	0.578253	-2.184465
C	2.060164	-1.289994	-1.003981
C	2.819367	-0.940209	0.110453
C	2.184407	-0.513866	-2.147518
C	-3.011693	-0.317469	1.284831
C	1.176643	-2.504725	-1.018684
C	-1.059095	-1.478723	0.339618
C	-1.986628	-1.332538	1.323462
C	-1.165096	-0.558589	-0.739206
H	6.877358	2.482265	-0.757562
H	6.249708	1.143559	0.196469
H	6.532791	0.935778	-1.531760
H	5.472742	3.695384	-2.370546
H	5.111478	2.207220	-3.234229
H	3.799874	3.254941	-2.684181
H	4.343094	2.675286	1.002013
H	4.994814	3.982386	0.020970
H	3.313973	3.486714	-0.178180
H	-5.705491	0.562796	0.736418
H	-5.381114	0.347730	-0.987869
H	-6.030245	1.869790	-0.389935
H	-4.316803	3.216023	-1.363735
H	-3.666754	1.797624	-2.173664
H	-2.600672	2.854616	-1.239359
H	-4.483629	3.462780	0.963219
H	-2.827319	2.975497	1.297974
H	-4.175547	2.175175	2.114279
H	4.246902	0.383904	0.957876
H	3.101481	1.148110	-3.101549
H	2.745067	-1.520077	1.022622
H	1.604379	-0.761128	-3.029273
H	0.567530	-2.548141	-1.922018
H	1.781839	-3.414920	-1.017372
H	-0.500022	-0.591913	-1.588026

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	1.712098
S2	C21	1.817277
S2	C22	1.738772
O3	C20	1.225280
N4	N5	1.318817
N4	C20	1.383493
N4	C7	1.504812
N5	C24	1.288974
C6	C9	1.533363
C6	C10	1.527739
C6	C11	1.533381
C6	C8	1.524714
C7	C12	1.528489
C7	C14	1.528712
C7	C13	1.525599
C8	C16	1.391164
C8	C15	1.398847
C9	H25	1.092095
C9	H26	1.090806
C9	H27	1.091633
C10	H28	1.091165
C10	H29	1.091631
C10	H30	1.091497
C11	H31	1.090845
C11	H33	1.091539
C11	H32	1.092034
C12	H34	1.086503
C12	H36	1.090268
C12	H35	1.090779
C13	H38	1.088461
C13	H39	1.089065
C13	H37	1.090027
C14	H41	1.090702
C14	H40	1.090208
C14	H42	1.085793
C15	H43	1.083256
C15	C18	1.383752
C16	H44	1.081233
C16	C19	1.390427
C17	C21	1.502131
C17	C18	1.393091
C17	C19	1.387619
C18	H45	1.083430
C19	H46	1.084003
C20	C23	1.443127
C21	H48	1.093032
C21	H47	1.090374
C22	C23	1.360013
C22	C24	1.421880
C24	H49	1.078856

Solvation input


CPCM Dielectric	-0.03155931Eh
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	-1782.30099535	Eh
Nuclear Repulsion	2372.66686742	Eh
Electronic Energy	-4154.96786277	Eh
One Electron Energy	-7156.52089220	Eh
Two Electron Energy	3001.55302943	Eh
Potential Energy	-3559.02408177	Eh
Kinetic Energy	1776.72308642	Eh
Virial Ratio	2.00313944
Dispersion correction	-0.024480421	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	22.27733	-20.34069	1.93664
y	37.14946	-36.48474	0.66472
z	-21.73473	19.14961	-2.58512
μ [Debye]			8.38226

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30099535	Eh
Final Single Point Energy	-1782.32547577
CPCM Dielectric	-0.03155931	Eh
Nuclear Repulsion	2372.66686742	Eh
Dispersion correction	-0.024480421	Eh

Report data

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