Cyphenothrin_RR_CONF547_gas

Title:	Cyphenothrin_RR_CONF547_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/420671
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_CONF547_gas
O	-0.620887	1.272225	1.140963
O	-0.692340	2.783828	-0.510385
O	-1.774114	-3.855406	0.108709
N	-3.053721	0.440690	3.226739
C	2.420237	2.664014	-0.293574
C	1.926139	3.835078	0.497152
C	1.323674	2.468477	0.741382
C	2.112816	2.598065	-1.769595
C	3.763209	2.072108	0.059485
C	2.730587	4.471815	1.567303
C	-0.078437	2.225277	0.358814
C	3.350829	5.648549	1.468466
C	3.334772	6.495621	0.232529
C	4.123268	6.219843	2.618914
C	-1.980958	0.926967	0.894784
C	-2.076190	-0.255574	-0.036716
C	-2.571442	0.652409	2.206461
C	-1.867175	-1.542990	0.439035
C	-2.316953	-0.040472	-1.387247
C	-1.919108	-2.617962	-0.434695
C	-2.362778	-1.123016	-2.252249
C	-2.171036	-2.413259	-1.787076
C	-1.139530	-4.846810	-0.583168
C	0.031270	-4.619657	-1.296079
C	-1.678066	-6.122199	-0.499381
C	0.653802	-5.681821	-1.933052
C	-1.038137	-7.176801	-1.131773
C	0.124713	-6.961969	-1.856317
H	1.274167	4.502609	-0.058380
H	1.633301	1.961328	1.648627
H	2.049224	1.562661	-2.109873
H	1.183217	3.094409	-2.034611
H	2.918869	3.077972	-2.327887
H	3.831401	1.039019	-0.284925
H	4.562588	2.638938	-0.420947
H	3.959923	2.080999	1.130696
H	2.809905	3.930475	2.505487
H	2.804838	6.035577	-0.598803
H	2.872738	7.465818	0.431470
H	4.354339	6.701850	-0.102317
H	5.168483	6.386322	2.346644
H	3.721186	7.191330	2.917079
H	4.102950	5.568374	3.491637
H	-2.516712	1.777454	0.462903
H	-1.681988	-1.727786	1.490400
H	-2.461946	0.964085	-1.761078
H	-2.560508	-0.962761	-3.303558
H	-2.226150	-3.251566	-2.469216
H	0.458852	-3.626638	-1.348800
H	-2.587353	-6.280634	0.065324
H	1.566161	-5.504895	-2.487144
H	-1.457947	-8.171457	-1.061316
H	0.618203	-7.786185	-2.352966

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	C11	1.346966
O1	C15	1.424640
O2	C11	1.201817
O3	C20	1.359257
O3	C23	1.365384
N4	C17	1.148210
C5	C6	1.496921
C5	C9	1.509496
C5	C7	1.520467
C5	C8	1.509137
C6	C10	1.482496
C6	H29	1.085947
C6	C7	1.513344
C7	H30	1.084510
C7	C11	1.473574
C8	H31	1.091739
C8	H33	1.091660
C8	H32	1.086621
C9	H35	1.091383
C9	H36	1.089160
C9	H34	1.091119
C10	H37	1.086061
C10	C12	1.333856
C12	C13	1.498442
C12	C14	1.498856
C13	H40	1.092780
C13	H38	1.087926
C13	H39	1.092856
C14	H43	1.089252
C14	H41	1.092850
C14	H42	1.092867
C15	H44	1.094021
C15	C17	1.464428
C15	C16	1.508365
C16	C18	1.388332
C16	C19	1.388585
C18	H45	1.083426
C18	C20	1.386242
C19	H46	1.081623
C19	C21	1.386445
C20	C22	1.390793
C21	H47	1.081679
C21	C22	1.384875
C22	H48	1.082179
C23	C25	1.386960
C23	C24	1.389465
C24	H49	1.082448
C24	C26	1.386172
C25	H50	1.082033
C25	C27	1.386223
C26	H51	1.081998
C26	C28	1.387300
C27	H52	1.081917
C27	C28	1.386844
C28	H53	1.081446

Total SCF energy

	Value	Units
Total Energy	-1210.08364811	Eh
Nuclear Repulsion	2395.79472544	Eh
Electronic Energy	-3605.87837355	Eh
One Electron Energy	-6402.47431034	Eh
Two Electron Energy	2796.59593680	Eh
Potential Energy	-2414.85179176	Eh
Kinetic Energy	1204.76814365	Eh
Virial Ratio	2.00441206
Dispersion correction	-0.024293849	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	32.27736	-30.83310	1.44426
y	26.85321	-26.86498	-0.01177
z	-5.85379	4.38296	-1.47083
μ [Debye]			5.23967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1210.08364811	Eh
Final Single Point Energy	-1210.10794196
Nuclear Repulsion	2395.79472544	Eh
Dispersion correction	-0.024293849	Eh

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