Cyphenothrin_RS_CONF17_water

Title:	Cyphenothrin_RS_CONF17_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/459042
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_CONF17_water
O	-2.332785	3.514163	0.471316
O	-1.270661	-1.683328	-0.608742
O	-2.427486	-0.671572	1.009015
O	3.136581	0.532071	0.937996
N	0.526268	-4.430819	-0.929541
C	-2.903849	1.576088	-0.970737
C	-4.014664	0.652765	-1.325306
C	-2.592721	0.109797	-1.254516
C	-2.701432	2.137751	0.399273
C	-1.378527	2.529735	0.885080
C	-5.066055	0.246971	-0.322918
C	-4.563786	0.762239	-2.728427
C	-2.131199	-0.748831	-0.158271
C	-1.095594	2.472596	2.360788
C	-0.162046	2.391546	0.009553
C	-0.681741	-2.520051	0.380717
C	0.312428	-1.783604	1.248030
C	-0.012606	-3.582925	-0.370197
C	1.296242	-1.008940	0.644299
C	0.219592	-1.869410	2.627839
C	2.183674	-0.303570	1.444051
C	1.122069	-1.165226	3.413479
C	2.102570	-0.381299	2.830417
C	3.571650	0.364376	-0.358502
C	3.419750	1.421833	-1.240618
C	4.199164	-0.811397	-0.747776
C	3.919012	1.304004	-2.531555
C	4.684654	-0.919489	-2.042473
C	4.548363	0.135411	-2.936586
H	-2.568938	2.234779	-1.765274
H	-2.123607	-0.096752	-2.208583
H	-3.438103	1.854958	1.147624
H	-4.715506	0.176316	0.702479
H	-5.879172	0.974607	-0.340901
H	-5.487989	-0.721887	-0.593899
H	-3.796655	1.054198	-3.446167
H	-5.356746	1.511291	-2.765663
H	-4.987581	-0.188305	-3.056099
H	-2.006032	2.549606	2.955392
H	-0.419543	3.274854	2.661896
H	-0.611765	1.525650	2.608280
H	-0.380045	2.544600	-1.046218
H	0.264481	1.394955	0.123627
H	0.603387	3.112049	0.304136
H	-1.446701	-2.993500	1.004366
H	1.352085	-0.944363	-0.435846
H	-0.553705	-2.472354	3.085728
H	1.058457	-1.223181	4.491670
H	2.801034	0.174572	3.442736
H	2.924575	2.329667	-0.919153
H	4.314705	-1.630328	-0.048593
H	3.808789	2.129709	-3.221983
H	5.178144	-1.831896	-2.350302
H	4.934146	0.046621	-3.943310

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	C10	1.432099
O1	C9	1.426745
O2	C16	1.423363
O2	C13	1.347863
O3	C13	1.206777
O4	C21	1.364705
O4	C24	1.377793
N5	C18	1.149859
C6	H30	1.085048
C6	C9	1.494445
C6	C8	1.525562
C6	C7	1.487331
C7	C12	1.510718
C7	C11	1.508268
C7	C8	1.523728
C8	H31	1.083039
C8	C13	1.466969
C9	C10	1.462784
C9	H32	1.087513
C10	C14	1.503672
C10	C15	1.505148
C11	H33	1.085963
C11	H35	1.090938
C11	H34	1.091301
C12	H36	1.090358
C12	H37	1.091444
C12	H38	1.091103
C14	H40	1.091480
C14	H41	1.091810
C14	H39	1.090129
C15	H42	1.088853
C15	H44	1.091692
C15	H43	1.090015
C16	H45	1.094649
C16	C17	1.510946
C16	C18	1.463323
C17	C20	1.385588
C17	C19	1.390139
C19	C21	1.387330
C19	H46	1.083514
C20	C22	1.388370
C20	H47	1.082216
C21	C23	1.390910
C22	C23	1.384155
C22	H48	1.081620
C23	H49	1.082487
C24	C25	1.385430
C24	C26	1.388434
C25	C27	1.389124
C25	H50	1.082913
C26	H51	1.082984
C26	C28	1.386948
C27	C29	1.387711
C27	H52	1.081956
C28	H53	1.082025
C28	C29	1.389542
C29	H54	1.081760

Solvation input


CPCM Dielectric	-0.04166941Eh
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	-1285.31814942	Eh
Nuclear Repulsion	2809.44943249	Eh
Electronic Energy	-4094.76758191	Eh
One Electron Energy	-7332.94070264	Eh
Two Electron Energy	3238.17312072	Eh
Potential Energy	-2564.99018435	Eh
Kinetic Energy	1279.67203494	Eh
Virial Ratio	2.00441216
Dispersion correction	-0.032132376	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.29457	14.92250	-0.37206
y	14.35078	-14.18384	0.16695
z	-3.57013	3.34052	-0.22961
μ [Debye]			1.18956

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1285.31814942	Eh
Final Single Point Energy	-1285.3502818
CPCM Dielectric	-0.04166941	Eh
Nuclear Repulsion	2809.44943249	Eh
Dispersion correction	-0.032132376	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License