Cypermethrin_theta_CONF99_gas

Title:	Cypermethrin_theta_CONF99_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457639
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_theta_CONF99_gas
Cl	2.815309	0.135265	0.110666
Cl	4.396483	-1.318451	2.038937
O	-1.533656	-1.429980	-0.674370
O	-2.525808	-2.488181	1.026988
O	-0.802973	3.631681	0.569948
N	-2.704238	-0.040406	-3.429974
C	0.505070	-3.741998	-0.514777
C	1.049626	-2.447049	0.010745
C	-0.260712	-2.989171	0.554439
C	0.021324	-3.779102	-1.945140
C	1.113051	-5.053599	-0.075475
C	2.221835	-2.370839	0.891481
C	-1.554303	-2.300727	0.350293
C	3.032140	-1.323666	0.993317
C	-2.711922	-0.663204	-0.891809
C	-2.731268	0.569636	-0.022971
C	-2.697195	-0.317045	-2.315238
C	-1.726781	1.521939	-0.172730
C	-3.723847	0.727175	0.928058
C	-1.736667	2.650729	0.632258
C	-3.720452	1.861760	1.729659
C	-2.738692	2.821531	1.586077
C	0.130077	3.626004	-0.434632
C	1.442090	3.312166	-0.120872
C	-0.230105	3.976455	-1.727720
C	2.408519	3.359716	-1.115859
C	0.741903	4.010630	-2.715348
C	2.061116	3.703299	-2.413472
H	0.941827	-1.609429	-0.666889
H	-0.222431	-3.445060	1.537298
H	-0.304481	-2.811523	-2.317551
H	-0.807148	-4.480990	-2.056709
H	0.829789	-4.120749	-2.593115
H	1.400834	-5.064601	0.975308
H	2.000814	-5.283349	-0.666858
H	0.398081	-5.864909	-0.218879
H	2.456699	-3.224188	1.515292
H	-3.605195	-1.265340	-0.700016
H	-0.950383	1.380685	-0.914757
H	-4.486354	-0.029597	1.053959
H	-4.491135	1.996174	2.476474
H	-2.733283	3.707752	2.206811
H	1.701721	3.043357	0.894485
H	-1.259033	4.222477	-1.957161
H	3.436610	3.125471	-0.872514
H	0.465082	4.281387	-3.725391
H	2.816122	3.735920	-3.187213

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C14	1.718886
Cl2	C14	1.718947
O3	C13	1.344827
O3	C15	1.422510
O4	C13	1.198698
O5	C20	1.355704
O5	C23	1.371056
N6	C17	1.148571
C7	C10	1.510406
C7	C8	1.499869
C7	C11	1.510935
C7	C9	1.515386
C8	C12	1.468189
C8	H29	1.082781
C8	C9	1.518712
C9	H30	1.084118
C9	C13	1.479530
C10	H33	1.090967
C10	H31	1.086760
C10	H32	1.091540
C11	H36	1.090858
C11	H34	1.089534
C11	H35	1.091165
C12	C14	1.327982
C12	H37	1.082823
C15	C16	1.508359
C15	H38	1.094207
C15	C17	1.464989
C16	C18	1.392229
C16	C19	1.383650
C18	C20	1.386460
C18	H39	1.083213
C19	C21	1.389194
C19	H40	1.081652
C20	C22	1.393915
C21	C22	1.380445
C21	H41	1.081551
C22	H42	1.082002
C23	C24	1.385033
C23	C25	1.387308
C24	H43	1.081950
C24	C26	1.387892
C25	H44	1.082526
C25	C27	1.386137
C26	H45	1.082155
C26	C28	1.386556
C27	C28	1.387770
C27	H46	1.081724
C28	H47	1.081561

Total SCF energy

	Value	Units
Total Energy	-2050.65940330	Eh
Nuclear Repulsion	2879.68628885	Eh
Electronic Energy	-4930.34569215	Eh
One Electron Energy	-8534.75777398	Eh
Two Electron Energy	3604.41208183	Eh
Potential Energy	-4095.19361343	Eh
Kinetic Energy	2044.53421013	Eh
Virial Ratio	2.00299589
Dispersion correction	-0.026321767	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.05878	13.49605	0.43726
y	-10.38574	9.75408	-0.63165
z	-9.78959	10.22541	0.43582
μ [Debye]			2.24503

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6594033	Eh
Final Single Point Energy	-2050.68572507
Nuclear Repulsion	2879.68628885	Eh
Dispersion correction	-0.026321767	Eh

Report data

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