Cyphenothrin_RS_CONF20_water

Title:	Cyphenothrin_RS_CONF20_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459046
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C24H25NO4
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

54
Cyphenothrin_RS_CONF20_water
O	-3.004462	3.205093	-1.339935
O	-1.242947	-1.619666	0.276723
O	-2.557099	-0.070203	1.205033
O	3.327525	0.959893	0.072081
N	0.747944	-4.003021	1.382218
C	-3.309230	0.761321	-1.600986
C	-4.246732	-0.376959	-1.408283
C	-2.763800	-0.582438	-1.129498
C	-3.292811	1.960122	-0.706236
C	-2.069119	2.695663	-0.383610
C	-5.263370	-0.383305	-0.294683
C	-4.746077	-1.068038	-2.655167
C	-2.224251	-0.697769	0.229276
C	-1.994769	3.457308	0.911532
C	-0.737209	2.272794	-0.939045
C	-0.534523	-1.729463	1.508160
C	0.428713	-0.582738	1.703505
C	0.178285	-3.004666	1.422070
C	1.455984	-0.391513	0.785733
C	0.251864	0.295444	2.762719
C	2.319610	0.681281	0.952272
C	1.114331	1.373362	2.905288
C	2.151617	1.568209	2.008796
C	4.006558	-0.057700	-0.554293
C	4.311018	0.119429	-1.895776
C	4.434281	-1.188369	0.130673
C	5.056406	-0.846475	-2.557832
C	5.165601	-2.152156	-0.548372
C	5.479782	-1.987897	-1.891311
H	-3.040945	0.981919	-2.629071
H	-2.226192	-1.159916	-1.871516
H	-4.106462	2.023310	0.013871
H	-5.528026	-1.409254	-0.034649
H	-4.941576	0.113003	0.616230
H	-6.173625	0.114311	-0.633449
H	-5.641951	-0.569700	-3.029751
H	-5.004701	-2.107647	-2.447852
H	-4.002236	-1.059271	-3.452310
H	-1.424006	4.379754	0.789517
H	-1.489154	2.856889	1.669349
H	-2.983796	3.713985	1.291522
H	-0.215884	1.636091	-0.222771
H	-0.105242	3.145584	-1.114213
H	-0.822813	1.724878	-1.876381
H	-1.220853	-1.798890	2.357642
H	1.577305	-1.070838	-0.050240
H	-0.552240	0.141999	3.470007
H	0.981282	2.064752	3.726257
H	2.829333	2.404504	2.122852
H	3.973782	1.008182	-2.413882
H	4.207584	-1.320438	1.181073
H	5.298421	-0.705842	-3.603044
H	5.497844	-3.034455	-0.017335
H	6.054073	-2.742108	-2.412277

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	C9	1.426419
O1	C10	1.431413
O2	C13	1.347258
O2	C16	1.424906
O3	C13	1.206950
O4	C21	1.366841
O4	C24	1.374382
N5	C18	1.150136
C6	H30	1.085172
C6	C9	1.495985
C6	C8	1.524953
C6	C7	1.487187
C7	C8	1.522836
C7	C12	1.510515
C7	C11	1.507879
C8	C13	1.466520
C8	H31	1.083095
C9	C10	1.463738
C9	H32	1.088382
C10	C14	1.504335
C10	C15	1.503765
C11	H34	1.086110
C11	H33	1.090977
C11	H35	1.091306
C12	H36	1.091441
C12	H37	1.091170
C12	H38	1.090327
C14	H39	1.091588
C14	H40	1.091071
C14	H41	1.090160
C15	H44	1.089100
C15	H42	1.090972
C15	H43	1.091709
C16	C17	1.510285
C16	C18	1.463438
C16	H45	1.094298
C17	C19	1.390740
C17	C20	1.387232
C19	C21	1.387253
C19	H46	1.083998
C20	H47	1.081843
C20	C22	1.387834
C21	C23	1.389642
C22	C23	1.384784
C22	H48	1.081532
C23	H49	1.082450
C24	C25	1.386956
C24	C26	1.389438
C25	H50	1.082610
C25	C27	1.388125
C26	H51	1.082670
C26	C28	1.387378
C27	H52	1.082043
C27	C29	1.387927
C28	H53	1.082052
C28	C29	1.388948
C29	H54	1.081688

Solvation input


CPCM Dielectric	-0.04040904Eh
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	-1285.31817134	Eh
Nuclear Repulsion	2766.21977375	Eh
Electronic Energy	-4051.53794509	Eh
One Electron Energy	-7246.54965394	Eh
Two Electron Energy	3195.01170885	Eh
Potential Energy	-2564.98018514	Eh
Kinetic Energy	1279.66201380	Eh
Virial Ratio	2.00442004
Dispersion correction	-0.031068664	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.79435	17.45536	-0.33899
y	9.09525	-9.00779	0.08746
z	-7.98109	8.00357	0.02248
μ [Debye]			0.89169

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31817134	Eh
Final Single Point Energy	-1285.34924
CPCM Dielectric	-0.04040904	Eh
Nuclear Repulsion	2766.21977375	Eh
Dispersion correction	-0.031068664	Eh

Report data

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