Cyphenothrin_RR_CONF40_water

Title:	Cyphenothrin_RR_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/413469
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_CONF40_water
O	-1.171462	1.778954	0.196112
O	-1.366168	2.000253	-2.013682
O	-1.411607	-3.355250	0.123061
N	-3.185241	1.638338	2.795743
C	1.454651	3.326346	-0.093768
C	1.725897	1.859201	0.031495
C	0.758450	2.351121	-1.031872
C	0.704485	4.023555	1.015194
C	2.489915	4.213990	-0.742393
C	2.995543	1.239272	-0.404562
C	-0.676568	2.038603	-1.022141
C	3.822606	0.523571	0.364025
C	3.601135	0.243811	1.818402
C	5.071205	-0.077138	-0.206852
C	-2.543973	1.424604	0.270733
C	-2.801849	0.014831	-0.208508
C	-2.886559	1.547979	1.688858
C	-1.950626	-1.008058	0.190354
C	-3.890037	-0.244963	-1.028282
C	-2.191522	-2.297901	-0.259513
C	-4.131117	-1.545677	-1.447390
C	-3.280809	-2.574284	-1.075358
C	-0.046798	-3.208231	0.198721
C	0.675615	-2.535305	-0.779259
C	0.596089	-3.820800	1.264248
C	2.058870	-2.483117	-0.680877
C	1.980781	-3.768864	1.344026
C	2.716692	-3.101018	0.375278
H	1.255111	1.397401	0.892270
H	1.145498	2.361389	-2.044969
H	0.064026	4.815330	0.622281
H	0.090809	3.354561	1.613382
H	1.422149	4.491294	1.691664
H	2.982806	3.742192	-1.591352
H	2.030379	5.137747	-1.098001
H	3.260501	4.486105	-0.018647
H	3.268034	1.384790	-1.446012
H	3.463730	-0.827370	1.988276
H	4.479835	0.536213	2.398210
H	2.742062	0.761341	2.240066
H	5.088716	-1.159982	-0.057425
H	5.171344	0.117364	-1.274419
H	5.959917	0.315113	0.294259
H	-3.170593	2.133061	-0.280731
H	-1.111615	-0.804184	0.845208
H	-4.542924	0.560654	-1.338397
H	-4.976960	-1.758432	-2.086922
H	-3.458553	-3.586983	-1.413696
H	0.174270	-2.064541	-1.615449
H	0.018243	-4.338664	2.019129
H	2.624387	-1.963593	-1.443480
H	2.483372	-4.249989	2.172719
H	3.795797	-3.062795	0.441483

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	C15	1.419478
O1	C11	1.340328
O2	C11	1.208376
O3	C20	1.368436
O3	C23	1.374788
N4	C17	1.150030
C5	C7	1.521775
C5	C6	1.497257
C5	C9	1.510099
C5	C8	1.509519
C6	C7	1.519437
C6	H29	1.084358
C6	C10	1.478668
C7	H30	1.084563
C7	C11	1.468686
C8	H31	1.091548
C8	H32	1.087189
C8	H33	1.091528
C9	H34	1.089159
C9	H35	1.091310
C9	H36	1.091631
C10	H37	1.086299
C10	C12	1.336782
C12	C13	1.497507
C12	C14	1.498583
C13	H39	1.092607
C13	H38	1.093236
C13	H40	1.087954
C14	H41	1.093246
C14	H43	1.093061
C14	H42	1.089751
C15	C17	1.464126
C15	H44	1.094841
C15	C16	1.511169
C16	C19	1.386966
C16	C18	1.389235
C18	C20	1.387122
C18	H45	1.083669
C19	H46	1.082336
C19	C21	1.387670
C20	C22	1.388718
C21	C22	1.385447
C21	H47	1.081534
C22	H48	1.082416
C23	C25	1.387044
C23	C24	1.389660
C24	H49	1.082672
C24	C26	1.387731
C25	H50	1.082559
C25	C27	1.387960
C26	H51	1.082256
C26	C28	1.389243
C27	C28	1.387824
C27	H52	1.082040
C28	H53	1.081809

Solvation input


CPCM Dielectric	-0.03757568Eh
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	-1210.09183631	Eh
Nuclear Repulsion	2598.41087698	Eh
Electronic Energy	-3808.50271329	Eh
One Electron Energy	-6807.96372232	Eh
Two Electron Energy	2999.46100903	Eh
Potential Energy	-2414.79295035	Eh
Kinetic Energy	1204.70111404	Eh
Virial Ratio	2.00447474
Dispersion correction	-0.030036300	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	31.95183	-30.32444	1.62739
y	11.36192	-11.23286	0.12906
z	0.87229	-1.59844	-0.72615
μ [Debye]			4.54146

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09183631	Eh
Final Single Point Energy	-1210.12187261
CPCM Dielectric	-0.03757568	Eh
Nuclear Repulsion	2598.41087698	Eh
Dispersion correction	-0.030036300	Eh

Report data

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