Pyridaben_CONF60_water

Title:	Pyridaben_CONF60_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/345933
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_CONF60_water
Cl	-1.202681	-2.152601	2.808733
S	-0.141305	-3.459178	0.100278
O	-2.382845	0.461079	2.394448
N	-2.072794	0.587324	0.124823
N	-1.730714	0.014809	-1.018614
C	3.060873	2.393440	-0.898499
C	-2.576233	2.001592	0.016989
C	2.628428	0.933087	-0.936745
C	3.310368	2.886127	0.525615
C	4.354203	2.555862	-1.705322
C	1.962332	3.265615	-1.518465
C	-4.047504	2.062158	0.425913
C	-2.460272	2.474089	-1.429517
C	-1.711221	2.924569	0.876746
C	2.539864	0.137916	0.204742
C	2.289738	0.339482	-2.153998
C	1.727728	-1.745780	-1.071018
C	2.101656	-1.177380	0.140721
C	1.840197	-0.969215	-2.220287
C	-2.003382	-0.049577	1.348022
C	1.152233	-3.128662	-1.160371
C	-0.968075	-1.921097	0.143579
C	-1.399202	-1.367751	1.303046
C	-1.220166	-1.166438	-1.035273
H	3.606112	3.936243	0.503169
H	2.415893	2.812388	1.147373
H	4.111589	2.334617	1.020846
H	4.682607	3.597249	-1.694302
H	5.159882	1.948845	-1.288229
H	4.223454	2.264156	-2.748566
H	1.021963	3.165557	-0.971752
H	2.252937	4.317825	-1.489069
H	1.769932	3.009207	-2.561040
H	-4.414297	3.077160	0.270537
H	-4.213119	1.811117	1.470291
H	-4.651443	1.395330	-0.190937
H	-2.815916	3.504120	-1.461613
H	-3.071894	1.893261	-2.117652
H	-1.431558	2.470310	-1.790159
H	-0.658446	2.845425	0.598961
H	-1.802534	2.738017	1.942839
H	-2.019865	3.954898	0.697775
H	2.797225	0.540888	1.174717
H	2.352557	0.909739	-3.072861
H	2.019807	-1.749932	1.057253
H	1.549805	-1.384823	-3.178120
H	0.758988	-3.323015	-2.157372
H	1.899445	-3.897443	-0.952231
H	-0.995266	-1.566760	-2.013702

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	1.709299
S2	C22	1.746745
S2	C21	1.836224
O3	C20	1.224651
N4	C20	1.380825
N4	N5	1.323722
N4	C7	1.505069
N5	C24	1.286966
C6	C9	1.527445
C6	C11	1.533571
C6	C10	1.532986
C6	C8	1.523516
C7	C13	1.526132
C7	C12	1.528243
C7	C14	1.529482
C8	C15	1.393963
C8	C16	1.395988
C9	H25	1.091197
C9	H27	1.091500
C9	H26	1.091836
C10	H29	1.091584
C10	H30	1.091121
C10	H28	1.091997
C11	H31	1.092337
C11	H32	1.091999
C11	H33	1.090745
C12	H35	1.086819
C12	H34	1.090371
C12	H36	1.090828
C13	H39	1.090105
C13	H37	1.090173
C13	H38	1.088564
C14	H41	1.086137
C14	H40	1.091679
C14	H42	1.090353
C15	H43	1.081422
C15	C18	1.387850
C16	C19	1.385341
C16	H44	1.083258
C17	C19	1.391590
C17	C21	1.500514
C17	C18	1.389681
C18	H45	1.083765
C19	H46	1.083744
C20	C23	1.450737
C21	H48	1.092095
C21	H47	1.089232
C22	C23	1.355148
C22	C24	1.422235
C24	H49	1.080815

Solvation input


CPCM Dielectric	-0.03065945Eh
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	-1782.29576946	Eh
Nuclear Repulsion	2526.27337817	Eh
Electronic Energy	-4308.56914763	Eh
One Electron Energy	-7463.96387848	Eh
Two Electron Energy	3155.39473086	Eh
Potential Energy	-3559.02826484	Eh
Kinetic Energy	1776.73249538	Eh
Virial Ratio	2.00313118
Dispersion correction	-0.029395533	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.01725	-13.82776	1.18948
y	41.39565	-41.08040	0.31526
z	-20.49430	17.79290	-2.70140
μ [Debye]			7.54525

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1782.29576946	Eh
Final Single Point Energy	-1782.32516499
CPCM Dielectric	-0.03065945	Eh
Nuclear Repulsion	2526.27337817	Eh
Dispersion correction	-0.029395533	Eh

Report data

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