Cyphenothrin_RR_CONF88_water

Title:	Cyphenothrin_RR_CONF88_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458930
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_CONF88_water
O	-0.716936	0.991795	1.247305
O	-0.786812	2.171217	-0.651431
O	-1.867057	-3.463067	-1.049402
N	-2.831597	0.105654	3.618570
C	2.255357	1.364927	-0.805577
C	2.162420	2.740781	-0.246015
C	1.320922	1.637504	0.368887
C	1.704783	1.099767	-2.184517
C	3.453023	0.511678	-0.464163
C	3.268400	3.350451	0.537386
C	-0.137356	1.654995	0.224952
C	3.127182	4.052961	1.664138
C	1.806831	4.317505	2.319887
C	4.313134	4.633891	2.371564
C	-2.130399	0.888635	1.225207
C	-2.636010	-0.115918	0.214837
C	-2.502061	0.457089	2.574221
C	-1.966822	-1.321308	0.047595
C	-3.789026	0.162500	-0.504345
C	-2.460477	-2.243293	-0.864375
C	-4.281809	-0.781120	-1.393840
C	-3.618007	-1.982105	-1.585161
C	-0.494418	-3.543642	-1.083094
C	0.267114	-2.661529	-1.839219
C	0.104048	-4.578578	-0.380581
C	1.644402	-2.823796	-1.882057
C	1.482596	-4.732656	-0.438477
C	2.258295	-3.855937	-1.183945
H	1.592264	3.433242	-0.862022
H	1.668034	1.251625	1.320093
H	1.274535	0.099889	-2.256295
H	0.946575	1.817532	-2.489510
H	2.516337	1.160067	-2.912229
H	3.802276	0.672400	0.555440
H	3.206701	-0.546934	-0.567229
H	4.282992	0.725119	-1.140236
H	4.268498	3.220260	0.132258
H	1.748393	3.813518	3.288330
H	1.690686	5.384776	2.522304
H	0.954235	3.998760	1.723785
H	4.233360	5.721529	2.440065
H	4.374326	4.264183	3.398365
H	5.250352	4.394267	1.869908
H	-2.601113	1.862628	1.054028
H	-1.077232	-1.544603	0.624608
H	-4.299988	1.107255	-0.368967
H	-5.181641	-0.573748	-1.957004
H	-3.993941	-2.715011	-2.287324
H	-0.201812	-1.859180	-2.395621
H	-0.502920	-5.258753	0.203266
H	2.238743	-2.139216	-2.473352
H	1.949036	-5.540697	0.109488
H	3.332555	-3.976224	-1.224141

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	1.417395
O1	C11	1.349427
O2	C11	1.206783
O3	C23	1.375415
O3	C20	1.369026
N4	C17	1.150115
C5	C7	1.525396
C5	C6	1.488194
C5	C9	1.509636
C5	C8	1.508283
C6	C7	1.517710
C6	C10	1.486138
C6	H29	1.088138
C7	H30	1.083597
C7	C11	1.465469
C8	H33	1.091705
C8	H32	1.087698
C8	H31	1.090881
C9	H36	1.091549
C9	H35	1.091768
C9	H34	1.089679
C10	H37	1.086864
C10	C12	1.335303
C12	C13	1.497771
C12	C14	1.498137
C13	H39	1.092488
C13	H38	1.093298
C13	H40	1.088051
C14	H41	1.092709
C14	H42	1.093046
C14	H43	1.089705
C15	C16	1.511826
C15	H44	1.095233
C15	C17	1.464310
C16	C19	1.387150
C16	C18	1.388794
C18	H45	1.083594
C18	C20	1.387603
C19	H46	1.082576
C19	C21	1.387247
C20	C22	1.388390
C21	C22	1.385497
C21	H47	1.081598
C22	H48	1.082363
C23	C25	1.386643
C23	C24	1.389165
C24	H49	1.083161
C24	C26	1.387475
C25	H50	1.082555
C25	C27	1.388339
C26	C28	1.389079
C26	H51	1.082368
C27	H52	1.082018
C27	C28	1.387828
C28	H53	1.081720

Solvation input


CPCM Dielectric	-0.03569175Eh
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	-1210.09213436	Eh
Nuclear Repulsion	2550.62793653	Eh
Electronic Energy	-3760.72007089	Eh
One Electron Energy	-6712.45081443	Eh
Two Electron Energy	2951.73074354	Eh
Potential Energy	-2414.79094297	Eh
Kinetic Energy	1204.69880861	Eh
Virial Ratio	2.00447691
Dispersion correction	-0.028491775	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.45930	-27.89817	1.56113
y	17.96027	-17.41917	0.54110
z	-1.69981	0.61797	-1.08184
μ [Debye]			5.01983

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.09213436	Eh
Final Single Point Energy	-1210.12062614
CPCM Dielectric	-0.03569175	Eh
Nuclear Repulsion	2550.62793653	Eh
Dispersion correction	-0.028491775	Eh

Report data

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