Cyphenothrin_RR_CONF867_gas

Title:	Cyphenothrin_RR_CONF867_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/458560
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_CONF867_gas
O	-0.671771	1.502078	-0.020968
O	-1.222516	3.603197	0.498192
O	-0.546132	-3.532656	0.256793
N	-2.365510	1.177539	2.895490
C	1.492053	4.327011	-0.888662
C	1.714713	4.221007	0.579944
C	1.025821	3.081235	-0.150623
C	0.494440	5.331164	-1.412690
C	2.664653	4.114147	-1.816891
C	3.067543	4.022913	1.161730
C	-0.391473	2.813927	0.140825
C	3.372803	3.187649	2.156306
C	2.374320	2.302416	2.837876
C	4.774816	3.077329	2.675510
C	-1.986770	1.088360	0.306213
C	-2.164313	-0.330197	-0.171884
C	-2.195270	1.162786	1.759512
C	-1.260893	-1.308501	0.220799
C	-3.232060	-0.652990	-0.994696
C	-1.436280	-2.615473	-0.204647
C	-3.401513	-1.965883	-1.410634
C	-2.513736	-2.952216	-1.019676
C	-0.219190	-4.618148	-0.506470
C	-0.174429	-5.853180	0.121841
C	0.114749	-4.495409	-1.849608
C	0.209656	-6.973056	-0.600472
C	0.484149	-5.625023	-2.562437
C	0.533637	-6.866473	-1.944407
H	1.033250	4.820909	1.179218
H	1.624395	2.193768	-0.319394
H	0.999888	6.279857	-1.601898
H	0.062391	4.995645	-2.357219
H	-0.320034	5.521959	-0.719290
H	3.365130	3.367799	-1.442543
H	2.321348	3.786065	-2.799161
H	3.216837	5.045914	-1.955212
H	3.860670	4.638925	0.746681
H	2.414725	2.444675	3.920088
H	1.349101	2.483013	2.524590
H	2.602101	1.248483	2.658018
H	5.138198	2.049186	2.603961
H	5.467273	3.717762	2.130805
H	4.823284	3.350579	3.732297
H	-2.729183	1.739126	-0.166318
H	-0.423558	-1.069988	0.864599
H	-3.933199	0.110354	-1.306914
H	-4.238600	-2.226178	-2.044195
H	-2.662312	-3.974485	-1.341473
H	-0.433291	-5.928635	1.169701
H	0.090750	-3.527723	-2.334371
H	0.247697	-7.935405	-0.107590
H	0.743507	-5.529372	-3.608479
H	0.827216	-7.742916	-2.505786

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	1.416839
O1	C11	1.351182
O2	C11	1.200538
O3	C20	1.358865
O3	C23	1.366658
N4	C17	1.148758
C5	C6	1.489167
C5	C9	1.510600
C5	C8	1.509358
C5	C7	1.521194
C6	C10	1.485889
C6	H29	1.087844
C6	C7	1.519006
C7	H30	1.083685
C7	C11	1.471434
C8	H31	1.091465
C8	H33	1.086542
C8	H32	1.091501
C9	H36	1.091893
C9	H34	1.089881
C9	H35	1.091032
C10	H37	1.086640
C10	C12	1.334178
C12	C14	1.499128
C12	C13	1.498380
C13	H40	1.093164
C13	H38	1.092270
C13	H39	1.087123
C14	H43	1.092618
C14	H41	1.092815
C14	H42	1.089199
C15	C17	1.470064
C15	C16	1.507449
C15	H44	1.094513
C16	C19	1.386109
C16	C18	1.388325
C18	H45	1.082819
C18	C20	1.385619
C19	H46	1.082483
C19	C21	1.387590
C20	C22	1.392329
C21	C22	1.383419
C21	H47	1.081604
C22	H48	1.081971
C23	C24	1.386392
C23	C25	1.389460
C24	C26	1.386860
C24	H49	1.081995
C25	H50	1.082584
C25	C27	1.385861
C26	H51	1.081894
C26	C28	1.386537
C27	H52	1.081952
C27	C28	1.387663
C28	H53	1.081428

Total SCF energy

	Value	Units
Total Energy	-1210.08168281	Eh
Nuclear Repulsion	2418.60632332	Eh
Electronic Energy	-3628.68800614	Eh
One Electron Energy	-6448.24422119	Eh
Two Electron Energy	2819.55621505	Eh
Potential Energy	-2414.84709543	Eh
Kinetic Energy	1204.76541261	Eh
Virial Ratio	2.00441270
Dispersion correction	-0.024740261	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.22089	-23.38719	0.83370
y	18.95599	-19.80273	-0.84674
z	-3.25567	1.46389	-1.79178
μ [Debye]			5.46487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08168281	Eh
Final Single Point Energy	-1210.10642307
Nuclear Repulsion	2418.60632332	Eh
Dispersion correction	-0.024740261	Eh

Report data

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