Cyphenothrin_RR_CONF390_water

Title:	Cyphenothrin_RR_CONF390_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458890
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

53
Cyphenothrin_RR_CONF390_water
O	-1.040176	2.019573	0.343971
O	0.719562	1.673336	-0.988545
O	-1.087688	-3.540650	-1.785579
N	-4.266259	1.326616	0.286651
C	2.199622	2.830824	1.555937
C	2.187299	3.852849	0.461516
C	0.890721	3.191657	0.860689
C	2.856177	1.496875	1.300360
C	2.325190	3.293722	2.985428
C	2.356371	5.302617	0.731719
C	0.235049	2.235202	-0.037655
C	3.485876	5.990762	0.546041
C	4.760788	5.378903	0.053647
C	3.554118	7.460617	0.828049
C	-1.755675	1.034122	-0.380914
C	-1.316344	-0.375589	-0.049454
C	-3.157629	1.217817	-0.000018
C	-1.395204	-1.343451	-1.038724
C	-0.885730	-0.705678	1.229185
C	-1.031660	-2.651004	-0.749824
C	-0.509721	-2.013541	1.496269
C	-0.575739	-2.993265	0.516845
C	-1.381641	-4.862462	-1.550653
C	-2.415446	-5.246332	-0.705950
C	-0.644151	-5.806953	-2.248178
C	-2.697177	-6.596405	-0.555306
C	-0.946329	-7.153380	-2.097656
C	-1.966325	-7.554291	-1.246166
H	2.603173	3.499799	-0.477862
H	0.209301	3.784925	1.460664
H	2.907356	1.237807	0.244958
H	3.880183	1.520714	1.677011
H	2.332650	0.693546	1.822474
H	1.941146	2.535052	3.669718
H	3.374066	3.465598	3.235787
H	1.782616	4.219011	3.176842
H	1.487116	5.832864	1.110144
H	5.570462	5.564347	0.763621
H	4.694573	4.302912	-0.097751
H	5.070785	5.834506	-0.890116
H	3.844064	8.017634	-0.066626
H	2.601398	7.857451	1.177959
H	4.311176	7.679352	1.585282
H	-1.688018	1.205861	-1.460711
H	-1.733770	-1.084080	-2.034882
H	-0.834049	0.038856	2.012559
H	-0.158545	-2.278608	2.484449
H	-0.269165	-4.005466	0.745739
H	-3.000205	-4.507426	-0.172776
H	0.154468	-5.490762	-2.906972
H	-3.500852	-6.897717	0.103542
H	-0.372866	-7.889961	-2.644741
H	-2.194864	-8.604619	-1.125453

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	1.417219
O1	C11	1.348456
O2	C11	1.206084
O3	C20	1.366528
O3	C23	1.374331
N4	C17	1.150251
C5	C6	1.497479
C5	C9	1.507808
C5	C7	1.525383
C5	C8	1.508577
C6	C10	1.484393
C6	H29	1.086290
C6	C7	1.509181
C7	H30	1.084560
C7	C11	1.466879
C8	H31	1.087938
C8	H33	1.091797
C8	H32	1.091340
C9	H34	1.091477
C9	H35	1.091953
C9	H36	1.089580
C10	C12	1.335590
C10	H37	1.086265
C12	C13	1.497406
C12	C14	1.498219
C13	H38	1.092714
C13	H39	1.088606
C13	H40	1.092868
C14	H42	1.089766
C14	H43	1.092879
C14	H41	1.093060
C15	H44	1.095460
C15	C17	1.464343
C15	C16	1.513328
C16	C18	1.386229
C16	C19	1.388994
C18	C20	1.387560
C18	H45	1.083619
C19	H46	1.081978
C19	C21	1.386803
C20	C22	1.389049
C21	H47	1.081705
C21	C22	1.386899
C22	H48	1.082096
C23	C25	1.386541
C23	C24	1.389112
C24	C26	1.387358
C24	H49	1.082682
C25	H50	1.082487
C25	C27	1.388104
C26	H51	1.082018
C26	C28	1.388876
C27	H52	1.081995
C27	C28	1.387860
C28	H53	1.081661

Solvation input


CPCM Dielectric	-0.03650010Eh
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	-1210.09263768	Eh
Nuclear Repulsion	2395.57702135	Eh
Electronic Energy	-3605.66965902	Eh
One Electron Energy	-6402.63032737	Eh
Two Electron Energy	2796.96066834	Eh
Potential Energy	-2414.78900390	Eh
Kinetic Energy	1204.69636622	Eh
Virial Ratio	2.00447936
Dispersion correction	-0.025248165	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	30.85793	-28.94530	1.91263
y	24.93087	-25.18510	-0.25423
z	12.43546	-11.40532	1.03014
μ [Debye]			5.55949

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09263768	Eh
Final Single Point Energy	-1210.11788584
CPCM Dielectric	-0.0365001	Eh
Nuclear Repulsion	2395.57702135	Eh
Dispersion correction	-0.025248165	Eh

Report data

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