Cypermethrin_zeta_CONF81_gas

Title:	Cypermethrin_zeta_CONF81_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421150
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_zeta_CONF81_gas
Cl	-1.496344	6.000004	0.293366
Cl	-3.771036	5.680340	-1.451805
O	0.781456	0.068784	-1.329299
O	1.542134	1.749598	-0.063582
O	1.247105	-3.917450	1.993962
N	2.128984	-2.116817	-3.413241
C	-1.479585	1.668770	0.877839
C	-1.208926	2.883434	0.036328
C	-0.808218	1.519293	-0.473960
C	-0.683460	1.497533	2.148409
C	-2.886210	1.129521	0.981893
C	-2.286999	3.608254	-0.651504
C	0.623753	1.172774	-0.574479
C	-2.484050	4.919808	-0.604456
C	2.098330	-0.459928	-1.393226
C	2.472697	-1.191765	-0.126286
C	2.099458	-1.379942	-2.533000
C	1.655063	-2.224226	0.319202
C	3.608605	-0.832613	0.578671
C	1.998889	-2.915131	1.471852
C	3.937811	-1.526774	1.734540
C	3.144474	-2.566672	2.181203
C	0.425354	-4.664116	1.193928
C	0.881335	-5.251400	0.020507
C	-0.875063	-4.868760	1.628171
C	0.018153	-6.042427	-0.720815
C	-1.724390	-5.673313	0.883322
C	-1.284891	-6.257533	-0.294584
H	-0.384025	3.496146	0.382008
H	-1.428191	1.079145	-1.247440
H	-0.553653	0.439617	2.384257
H	-1.219849	1.958978	2.978866
H	0.302998	1.951783	2.099577
H	-3.436363	1.183143	0.043365
H	-3.454038	1.685819	1.729207
H	-2.867235	0.082556	1.287501
H	-2.984353	3.039378	-1.254071
H	2.826794	0.332446	-1.593701
H	0.763303	-2.489908	-0.235768
H	4.227119	-0.013332	0.237395
H	4.823182	-1.254215	2.292662
H	3.399258	-3.113760	3.079119
H	1.898864	-5.095129	-0.314379
H	-1.209798	-4.407696	2.548049
H	0.371734	-6.496221	-1.636890
H	-2.737523	-5.837184	1.225879
H	-1.951470	-6.879627	-0.876051

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	1.717111
Cl2	C14	1.718355
O3	C15	1.420486
O3	C13	1.346632
O4	C13	1.198818
O5	C20	1.357358
O5	C23	1.368517
N6	C17	1.148338
C7	C10	1.509134
C7	C8	1.502267
C7	C9	1.516719
C7	C11	1.510037
C8	H29	1.084146
C8	C12	1.469938
C8	C9	1.510577
C9	H30	1.084605
C9	C13	1.476726
C10	H32	1.091010
C10	H31	1.091632
C10	H33	1.087119
C11	H36	1.090822
C11	H34	1.089210
C11	H35	1.091043
C12	C14	1.327108
C12	H37	1.083056
C15	C16	1.510256
C15	H38	1.094855
C15	C17	1.464757
C16	C19	1.384284
C16	C18	1.390310
C18	C20	1.387144
C18	H39	1.083427
C19	C21	1.387901
C19	H40	1.081781
C20	C22	1.391750
C21	H41	1.081513
C21	C22	1.382129
C22	H42	1.081884
C23	C24	1.389150
C23	C25	1.386193
C24	C26	1.385772
C24	H43	1.082559
C25	H44	1.082037
C25	C27	1.386889
C26	H45	1.081731
C26	C28	1.387756
C27	C28	1.386339
C27	H46	1.081960
C28	H47	1.081403

Total SCF energy

	Value	Units
Total Energy	-2050.66136552	Eh
Nuclear Repulsion	2730.92802682	Eh
Electronic Energy	-4781.58939234	Eh
One Electron Energy	-8237.11916530	Eh
Two Electron Energy	3455.52977296	Eh
Potential Energy	-4095.20154167	Eh
Kinetic Energy	2044.54017615	Eh
Virial Ratio	2.00299392
Dispersion correction	-0.024015963	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.34495	-4.83062	-0.48566
y	-34.82289	34.43270	-0.39020
z	13.34292	-12.29314	1.04978
μ [Debye]			3.10283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66136552	Eh
Final Single Point Energy	-2050.68538148
Nuclear Repulsion	2730.92802682	Eh
Dispersion correction	-0.024015963	Eh

Report data

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