Pyridaben_CONF65_water

Title:	Pyridaben_CONF65_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345929
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_CONF65_water
Cl	-2.180276	-2.107669	-2.161795
S	-0.189660	-3.427707	-0.051358
O	-3.158331	0.475485	-1.308289
N	-2.029700	0.596449	0.686985
N	-1.276546	0.023736	1.612387
C	3.292643	2.341508	-0.365637
C	-2.485414	1.997135	0.996702
C	2.864012	0.896615	-0.142246
C	3.135787	2.773962	-1.822381
C	2.428898	3.263486	0.504232
C	4.764786	2.499779	0.033738
C	-4.004919	2.025052	1.158398
C	-2.011697	2.949757	-0.102404
C	-1.858621	2.457602	2.309709
C	2.408461	0.071053	-1.169101
C	2.906345	0.350377	1.141588
C	2.000461	-1.750225	0.364479
C	1.984835	-1.227757	-0.922948
C	2.479911	-0.943540	1.391956
C	-2.408585	-0.031374	-0.483151
C	1.463919	-3.115523	0.678556
C	-0.976149	-1.894265	0.229261
C	-1.810790	-1.337366	-0.681863
C	-0.779248	-1.148579	1.424279
H	3.449092	3.813592	-1.931307
H	3.749613	2.177688	-2.499946
H	2.099520	2.709266	-2.159819
H	2.538132	3.047251	1.567827
H	2.714752	4.306345	0.351857
H	1.369787	3.169354	0.252673
H	5.409061	1.854403	-0.566194
H	5.091768	3.530468	-0.118426
H	4.931777	2.254850	1.083675
H	-4.308972	3.029263	1.455415
H	-4.325761	1.338552	1.943063
H	-4.540094	1.778499	0.245232
H	-2.476126	2.767160	-1.067118
H	-0.928043	2.898920	-0.223774
H	-2.260558	3.969657	0.191902
H	-0.769546	2.470845	2.273001
H	-2.169060	1.856743	3.162688
H	-2.194830	3.479499	2.486042
H	2.360448	0.437026	-2.185591
H	3.258184	0.946489	1.974804
H	1.610372	-1.824836	-1.746317
H	2.497740	-1.323305	2.406813
H	2.077040	-3.906810	0.241791
H	1.436532	-3.286526	1.753827
H	-0.200699	-1.549120	2.244503

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	1.708826
S2	C22	1.746069
S2	C21	1.834273
O3	C20	1.224695
N4	N5	1.323484
N4	C20	1.380918
N4	C7	1.505165
N5	C24	1.287250
C6	C9	1.527653
C6	C11	1.533543
C6	C10	1.533874
C6	C8	1.523596
C7	C12	1.528339
C7	C14	1.526069
C7	C13	1.529683
C8	C15	1.394098
C8	C16	1.395850
C9	H27	1.091741
C9	H25	1.091263
C9	H26	1.091522
C10	H29	1.092010
C10	H28	1.090836
C10	H30	1.092638
C11	H31	1.091567
C11	H32	1.091967
C11	H33	1.090983
C12	H34	1.090462
C12	H36	1.086772
C12	H35	1.090835
C13	H38	1.091614
C13	H39	1.090295
C13	H37	1.086144
C14	H41	1.088567
C14	H42	1.090139
C14	H40	1.089774
C15	H43	1.081431
C15	C18	1.388149
C16	H44	1.083231
C16	C19	1.385190
C17	C19	1.391518
C17	C21	1.500187
C17	C18	1.389491
C18	H45	1.083818
C19	H46	1.083732
C20	C23	1.449986
C21	H48	1.089128
C21	H47	1.092161
C22	C23	1.355326
C22	C24	1.422282
C24	H49	1.080703

Solvation input


CPCM Dielectric	-0.03108720Eh
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	-1782.29664473	Eh
Nuclear Repulsion	2513.59519245	Eh
Electronic Energy	-4295.89183718	Eh
One Electron Energy	-7438.64237986	Eh
Two Electron Energy	3142.75054268	Eh
Potential Energy	-3559.02734887	Eh
Kinetic Energy	1776.73070414	Eh
Virial Ratio	2.00313269
Dispersion correction	-0.028681657	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	21.94904	-19.84104	2.10799
y	40.76643	-40.47655	0.28988
z	13.41834	-11.32648	2.09187
μ [Debye]			7.58443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29664473	Eh
Final Single Point Energy	-1782.32532639
CPCM Dielectric	-0.0310872	Eh
Nuclear Repulsion	2513.59519245	Eh
Dispersion correction	-0.028681657	Eh

Report data

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