Cyphenothrin_RR_CONF534_gas

Title:	Cyphenothrin_RR_CONF534_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420675
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_CONF534_gas
O	-0.651737	1.753693	0.828655
O	0.553096	1.802027	-1.058539
O	-0.381736	-3.371735	-1.659399
N	-3.931202	1.534732	1.248132
C	2.863969	2.700219	0.857873
C	2.261262	3.918933	0.249268
C	1.356232	2.900604	0.915980
C	3.470747	1.653466	-0.044365
C	3.569913	2.823504	2.187477
C	2.444530	5.264276	0.853164
C	0.427417	2.104796	0.097041
C	1.499597	6.193510	1.004528
C	0.073485	6.008596	0.584865
C	1.812159	7.524100	1.620219
C	-1.618236	0.931592	0.191291
C	-1.297704	-0.530341	0.382433
C	-2.906772	1.277308	0.797208
C	-1.001798	-1.316620	-0.719015
C	-1.283187	-1.076820	1.660683
C	-0.696698	-2.660645	-0.544089
C	-0.967659	-2.414077	1.823499
C	-0.671844	-3.213452	0.729448
C	-0.745072	-4.686303	-1.750730
C	0.192981	-5.577265	-2.248961
C	-2.021161	-5.119108	-1.411769
C	-0.151029	-6.910821	-2.411896
C	-2.347489	-6.456721	-1.569187
C	-1.417476	-7.357936	-2.067542
H	2.213187	3.897434	-0.837393
H	0.967741	3.175870	1.889464
H	3.405467	0.661044	0.404979
H	2.998667	1.609438	-1.022119
H	4.528466	1.877188	-0.195505
H	3.110038	3.568142	2.836873
H	3.559621	1.868463	2.714808
H	4.613871	3.109266	2.043076
H	3.454733	5.505557	1.172648
H	-0.597369	6.074392	1.445208
H	-0.227363	6.803217	-0.101875
H	-0.108616	5.058487	0.089203
H	2.856192	7.602970	1.920392
H	1.599814	8.338306	0.923222
H	1.193024	7.701597	2.502954
H	-1.678529	1.162904	-0.876626
H	-0.997539	-0.894968	-1.716301
H	-1.522320	-0.466123	2.521821
H	-0.950082	-2.846178	2.814928
H	-0.424714	-4.257495	0.870862
H	1.180455	-5.221283	-2.511478
H	-2.755744	-4.419875	-1.033210
H	0.581140	-7.604150	-2.803945
H	-3.341380	-6.793141	-1.305178
H	-1.680439	-8.399686	-2.190546

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	1.419931
O1	C11	1.350224
O2	C11	1.201178
O3	C23	1.366910
O3	C20	1.359694
N4	C17	1.148502
C5	C8	1.509273
C5	C7	1.522104
C5	C9	1.510431
C5	C6	1.489604
C6	H29	1.087936
C6	C10	1.486010
C6	C7	1.516766
C7	C11	1.471961
C7	H30	1.083682
C8	H31	1.091363
C8	H33	1.091634
C8	H32	1.086647
C9	H36	1.091952
C9	H35	1.091003
C9	H34	1.089810
C10	H37	1.086645
C10	C12	1.333899
C12	C13	1.498034
C12	C14	1.499080
C13	H40	1.086991
C13	H39	1.092494
C13	H38	1.092961
C14	H41	1.089187
C14	H43	1.092728
C14	H42	1.092624
C15	C17	1.465258
C15	H44	1.094343
C15	C16	1.508815
C16	C18	1.385274
C16	C19	1.390242
C18	H45	1.082769
C18	C20	1.389276
C19	C21	1.383591
C19	H46	1.082448
C20	C22	1.388564
C21	H47	1.081643
C21	C22	1.386887
C22	H48	1.082172
C23	C25	1.389467
C23	C24	1.386359
C24	H49	1.082009
C24	C26	1.386817
C25	H50	1.082518
C25	C27	1.385813
C26	C28	1.386499
C26	H51	1.081887
C27	C28	1.387613
C27	H52	1.081988
C28	H53	1.081445

Total SCF energy

	Value	Units
Total Energy	-1210.08277473	Eh
Nuclear Repulsion	2411.37289549	Eh
Electronic Energy	-3621.45567022	Eh
One Electron Energy	-6433.74867120	Eh
Two Electron Energy	2812.29300097	Eh
Potential Energy	-2414.85359859	Eh
Kinetic Energy	1204.77082387	Eh
Virial Ratio	2.00440910
Dispersion correction	-0.024949220	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.99208	-19.74594	1.24614
y	25.22769	-25.73361	-0.50592
z	8.24635	-7.92306	0.32329
μ [Debye]			3.51590

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08277473	Eh
Final Single Point Energy	-1210.10772395
Nuclear Repulsion	2411.37289549	Eh
Dispersion correction	-0.024949220	Eh

Report data

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