Pyridaben_CONF106_water

Title:	Pyridaben_CONF106_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345999
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_CONF106_water
Cl	-2.801518	-2.421881	-1.823025
S	-0.016303	-2.705016	-0.473744
O	-4.412978	-0.274359	-0.717121
N	-2.870708	0.523382	0.784774
N	-1.696192	0.421142	1.376368
C	4.894701	2.112975	-0.546360
C	-3.754967	1.639850	1.273143
C	3.991858	0.926549	-0.229122
C	5.291969	2.888501	0.708387
C	6.173357	1.611501	-1.227636
C	4.156737	3.068536	-1.491683
C	-3.006370	2.461651	2.318099
C	-5.003990	1.054718	1.931071
C	-4.110735	2.569823	0.112456
C	3.535572	0.099898	-1.261690
C	3.580174	0.613105	1.061614
C	2.298198	-1.283659	0.280044
C	2.707907	-0.981412	-1.016663
C	2.748119	-0.472554	1.311998
C	-3.302897	-0.343470	-0.202966
C	1.445270	-2.480734	0.585514
C	-1.115659	-1.450996	0.020478
C	-2.331967	-1.343217	-0.579045
C	-0.854539	-0.496291	1.041724
H	4.426220	3.303423	1.227783
H	5.845325	2.269388	1.416852
H	5.937468	3.724291	0.433542
H	5.963253	1.085819	-2.160075
H	6.829053	2.451488	-1.466626
H	6.727306	0.931489	-0.577843
H	4.785184	3.929591	-1.728636
H	3.891206	2.588422	-2.434526
H	3.237493	3.442936	-1.037216
H	-3.673409	3.262469	2.637247
H	-2.103650	2.924206	1.921392
H	-2.740359	1.884679	3.201995
H	-5.586631	1.868853	2.362962
H	-4.736250	0.375718	2.741744
H	-5.648212	0.525147	1.234743
H	-4.737260	2.101979	-0.640854
H	-3.211666	2.953412	-0.371622
H	-4.659814	3.423850	0.509640
H	3.830543	0.299863	-2.284737
H	3.899023	1.213524	1.902466
H	2.375605	-1.592363	-1.847537
H	2.447279	-0.684721	2.331666
H	2.002580	-3.402610	0.401801
H	1.150449	-2.507745	1.634949
H	0.070920	-0.488547	1.596260

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	1.712157
S2	C21	1.818935
S2	C22	1.739369
O3	C20	1.225321
N4	N5	1.319062
N4	C20	1.383420
N4	C7	1.505629
N5	C24	1.289205
C6	C9	1.527630
C6	C10	1.533158
C6	C11	1.533403
C6	C8	1.524261
C7	C14	1.529253
C7	C13	1.528171
C7	C12	1.525676
C8	C16	1.390586
C8	C15	1.399195
C9	H27	1.091217
C9	H26	1.091525
C9	H25	1.091537
C10	H29	1.092077
C10	H28	1.090838
C10	H30	1.091562
C11	H33	1.091662
C11	H31	1.092020
C11	H32	1.090857
C12	H35	1.089145
C12	H34	1.090003
C12	H36	1.088545
C13	H39	1.086435
C13	H37	1.090328
C13	H38	1.090833
C14	H41	1.090778
C14	H42	1.090232
C14	H40	1.085766
C15	H43	1.083337
C15	C18	1.383582
C16	H44	1.081295
C16	C19	1.390562
C17	C21	1.501262
C17	C19	1.387534
C17	C18	1.393077
C18	H45	1.083530
C19	H46	1.084086
C20	C23	1.443480
C21	H47	1.092795
C21	H48	1.090396
C22	C23	1.360312
C22	C24	1.422177
C24	H49	1.078909

Solvation input


CPCM Dielectric	-0.03159205Eh
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	-1782.30086843	Eh
Nuclear Repulsion	2368.74550237	Eh
Electronic Energy	-4151.04637080	Eh
One Electron Energy	-7148.65922578	Eh
Two Electron Energy	2997.61285499	Eh
Potential Energy	-3559.01746182	Eh
Kinetic Energy	1776.71659339	Eh
Virial Ratio	2.00314303
Dispersion correction	-0.024428139	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.33924	-25.64158	2.69766
y	37.30661	-36.56188	0.74473
z	12.83602	-11.08534	1.75068
μ [Debye]			8.39058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.30086843	Eh
Final Single Point Energy	-1782.32529657
CPCM Dielectric	-0.03159205	Eh
Nuclear Repulsion	2368.74550237	Eh
Dispersion correction	-0.024428139	Eh

Report data

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