Cyphenothrin_RR_CONF319_water

Title:	Cyphenothrin_RR_CONF319_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413486
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF319_water
O	-1.104889	1.417621	-0.401541
O	-0.998854	3.333341	0.738842
O	-1.321143	-3.646972	-0.747480
N	-1.981469	0.914399	2.853172
C	1.614858	3.924257	-0.905465
C	2.009247	3.014617	0.203819
C	0.819146	2.652845	-0.684408
C	1.030844	5.275979	-0.573808
C	2.440234	3.931852	-2.170480
C	3.210491	2.141946	0.171171
C	-0.495839	2.567656	-0.048163
C	3.234180	0.888617	0.633408
C	2.034432	0.208311	1.224515
C	4.472366	0.049696	0.560620
C	-2.308919	1.070729	0.259177
C	-2.724925	-0.297287	-0.223865
C	-2.101232	1.013047	1.713208
C	-1.782051	-1.321908	-0.250322
C	-4.037899	-0.524722	-0.598528
C	-2.173631	-2.585798	-0.662472
C	-4.414164	-1.799575	-1.005648
C	-3.492765	-2.829241	-1.039341
C	-0.054340	-3.547823	-0.209804
C	0.123829	-3.563382	1.166347
C	1.027661	-3.488327	-1.072588
C	1.411688	-3.522263	1.680414
C	2.312693	-3.455203	-0.545481
C	2.508055	-3.469387	0.828390
H	1.716297	3.366739	1.190834
H	1.012823	1.860875	-1.398038
H	0.560749	5.312541	0.405764
H	1.826286	6.023384	-0.580954
H	0.292143	5.578445	-1.317993
H	1.845793	4.293635	-3.011179
H	3.298811	4.596929	-2.061919
H	2.815497	2.942289	-2.431355
H	4.118510	2.564681	-0.249796
H	1.274469	0.902735	1.579449
H	1.565035	-0.455105	0.491392
H	2.325840	-0.420044	2.068163
H	5.302658	0.579382	0.094154
H	4.787796	-0.270192	1.556656
H	4.288684	-0.863960	-0.011528
H	-3.098043	1.802168	0.060427
H	-0.759245	-1.127096	0.049510
H	-4.760985	0.280089	-0.573690
H	-5.437506	-1.990996	-1.298781
H	-3.786679	-3.821354	-1.357388
H	-0.732105	-3.612382	1.827890
H	0.868693	-3.478017	-2.143353
H	1.557092	-3.534943	2.752444
H	3.161829	-3.414946	-1.214961
H	3.510282	-3.440174	1.234526

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C11	1.348480
O1	C15	1.416535
O2	C11	1.207756
O3	C20	1.363837
O3	C23	1.379752
N4	C17	1.150475
C5	C8	1.509378
C5	C9	1.510485
C5	C6	1.487783
C5	C7	1.516085
C6	C10	1.485129
C6	H29	1.088121
C6	C7	1.528452
C7	H30	1.083511
C7	C11	1.463301
C8	H32	1.091510
C8	H33	1.091319
C8	H31	1.087146
C9	H35	1.091452
C9	H36	1.090006
C9	H34	1.091339
C10	C12	1.336061
C10	H37	1.086470
C12	C14	1.497395
C12	C13	1.500540
C13	H40	1.091554
C13	H39	1.094497
C13	H38	1.088920
C14	H43	1.093554
C14	H41	1.089744
C14	H42	1.092663
C15	C16	1.509258
C15	H44	1.094176
C15	C17	1.469921
C16	C19	1.384196
C16	C18	1.392681
C18	C20	1.385865
C18	H45	1.083505
C19	C21	1.390170
C19	H46	1.082216
C20	C22	1.393345
C21	C22	1.382144
C21	H47	1.081572
C22	H48	1.082510
C23	C25	1.385158
C23	C24	1.387724
C24	H49	1.082896
C24	C26	1.387277
C25	C27	1.389333
C25	H50	1.082550
C26	C28	1.389518
C26	H51	1.081920
C27	C28	1.387764
C27	H52	1.082061
C28	H53	1.081785

Solvation input


CPCM Dielectric	-0.03700347Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1210.09135176	Eh
Nuclear Repulsion	2578.80010797	Eh
Electronic Energy	-3788.89145973	Eh
One Electron Energy	-6769.08997557	Eh
Two Electron Energy	2980.19851584	Eh
Potential Energy	-2414.78874978	Eh
Kinetic Energy	1204.69739802	Eh
Virial Ratio	2.00447743
Dispersion correction	-0.030175113	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	25.71171	-24.82797	0.88373
y	12.83622	-13.41367	-0.57745
z	-4.71400	2.61344	-2.10056
μ [Debye]			5.97553

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09135176	Eh
Final Single Point Energy	-1210.12152687
CPCM Dielectric	-0.03700347	Eh
Nuclear Repulsion	2578.80010797	Eh
Dispersion correction	-0.030175113	Eh

Report data

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