Pyridaben_CONF117_water

Title:	Pyridaben_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345991
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_CONF117_water
Cl	-2.590314	-2.790890	-1.620371
S	0.083908	-2.726703	-0.041578
O	-4.334791	-0.543757	-1.040448
N	-2.965433	0.528144	0.459228
N	-1.844493	0.569757	1.153908
C	4.932818	2.170180	-0.458942
C	-3.927980	1.659118	0.703851
C	4.007331	1.031834	-0.044887
C	6.260218	1.588774	-0.959824
C	4.272591	2.973444	-1.586066
C	5.232794	3.121480	0.697968
C	-3.309358	2.652204	1.683426
C	-5.211880	1.110874	1.326746
C	-4.206038	2.400956	-0.603820
C	3.504969	0.897317	1.245280
C	3.625843	0.064434	-0.980561
C	2.293128	-1.110793	0.652812
C	2.662797	-0.154375	1.587908
C	2.788502	-0.984742	-0.643234
C	-3.280503	-0.494652	-0.418146
C	1.446723	-2.277417	1.074616
C	-1.092697	-1.462236	0.162139
C	-2.257631	-1.505559	-0.538939
C	-0.949210	-0.350826	1.037202
H	6.760443	1.012855	-0.178935
H	6.122730	0.934470	-1.821681
H	6.934633	2.392303	-1.263484
H	3.322335	3.401974	-1.262282
H	4.920131	3.796588	-1.895627
H	4.079081	2.360556	-2.467475
H	5.893656	3.918728	0.354280
H	4.329324	3.593656	1.088097
H	5.734887	2.617414	1.525805
H	-4.030964	3.456555	1.825913
H	-2.390073	3.097880	1.305465
H	-3.106718	2.214865	2.659584
H	-5.855443	1.947219	1.600673
H	-4.995689	0.550737	2.237600
H	-5.776152	0.471048	0.653742
H	-4.750355	1.805793	-1.331145
H	-3.279061	2.747797	-1.062416
H	-4.811495	3.280213	-0.382084
H	3.761545	1.613607	2.013426
H	3.991358	0.123574	-1.998699
H	2.293094	-0.227043	2.604376
H	2.519274	-1.711321	-1.400702
H	2.042593	-3.193712	1.081953
H	1.069705	-2.153404	2.090115
H	-0.076279	-0.219944	1.657789

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	1.712381
S2	C21	1.817969
S2	C22	1.739189
O3	C20	1.225232
N4	N5	1.319401
N4	C20	1.383895
N4	C7	1.505138
N5	C24	1.289428
C6	C9	1.533267
C6	C11	1.527546
C6	C10	1.533474
C6	C8	1.524401
C7	C14	1.528935
C7	C12	1.525936
C7	C13	1.528715
C8	C15	1.391040
C8	C16	1.398886
C9	H27	1.092110
C9	H25	1.091648
C9	H26	1.090786
C10	H29	1.092109
C10	H28	1.091540
C10	H30	1.090853
C11	H31	1.091084
C11	H33	1.091556
C11	H32	1.091517
C12	H35	1.089296
C12	H34	1.089953
C12	H36	1.088675
C13	H37	1.090267
C13	H38	1.090939
C13	H39	1.086607
C14	H41	1.090823
C14	H42	1.090338
C14	H40	1.086049
C15	C18	1.390217
C15	H43	1.081180
C16	H44	1.083376
C16	C19	1.384088
C17	C21	1.501776
C17	C18	1.387730
C17	C19	1.393205
C18	H45	1.084052
C19	H46	1.083586
C20	C23	1.443188
C21	H47	1.093029
C21	H48	1.090303
C22	C23	1.360316
C22	C24	1.421814
C24	H49	1.079012

Solvation input


CPCM Dielectric	-0.03152491Eh
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	-1782.30099382	Eh
Nuclear Repulsion	2364.87571187	Eh
Electronic Energy	-4147.17670568	Eh
One Electron Energy	-7140.92815040	Eh
Two Electron Energy	2993.75144471	Eh
Potential Energy	-3559.01244343	Eh
Kinetic Energy	1776.71144961	Eh
Virial Ratio	2.00314601
Dispersion correction	-0.024380252	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.51518	-23.99971	2.51546
y	39.64745	-38.55731	1.09014
z	9.20114	-7.34889	1.85225
μ [Debye]			8.40977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30099382	Eh
Final Single Point Energy	-1782.32537407
CPCM Dielectric	-0.03152491	Eh
Nuclear Repulsion	2364.87571187	Eh
Dispersion correction	-0.024380252	Eh

Report data

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