Cypermethrin_zeta_CONF189_gas

Title:	Cypermethrin_zeta_CONF189_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/457931
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_zeta_CONF189_gas
Cl	-2.680625	5.347552	1.201304
Cl	-2.371917	6.932674	-1.188506
O	1.649447	1.000902	-0.769941
O	0.295056	1.177056	1.005906
O	0.204199	-3.746887	1.556185
N	4.944552	0.719827	-0.870144
C	-1.792649	1.770152	-1.271132
C	-1.442089	3.021870	-0.519491
C	-0.336981	2.154486	-1.082582
C	-2.388144	0.620646	-0.494687
C	-2.327374	1.864481	-2.680717
C	-1.654090	4.361057	-1.084569
C	0.530230	1.409339	-0.148394
C	-2.164365	5.400970	-0.435788
C	2.536384	0.172213	-0.019768
C	2.181685	-1.284581	-0.197749
C	3.881180	0.481869	-0.507924
C	1.391260	-1.901678	0.760331
C	2.594494	-1.987905	-1.324005
C	1.008011	-3.227543	0.592611
C	2.209477	-3.308212	-1.477417
C	1.415602	-3.937333	-0.530016
C	0.112230	-5.105918	1.697685
C	-1.118846	-5.709696	1.500434
C	1.218332	-5.854733	2.076840
C	-1.243671	-7.078778	1.689412
C	1.082812	-7.221956	2.255212
C	-0.145447	-7.838939	2.061035
H	-1.561305	2.948246	0.555363
H	0.164789	2.509113	-1.975955
H	-2.122902	-0.333773	-0.953200
H	-3.476146	0.701357	-0.503616
H	-2.068248	0.593666	0.543588
H	-2.190195	0.914805	-3.199480
H	-1.837567	2.632313	-3.278233
H	-3.395547	2.086214	-2.668775
H	-1.370009	4.531447	-2.115657
H	2.499083	0.437634	1.040823
H	1.057605	-1.360735	1.636469
H	3.221624	-1.516918	-2.069744
H	2.529991	-3.863000	-2.348898
H	1.122310	-4.969141	-0.670586
H	-1.970279	-5.108446	1.209949
H	2.173236	-5.370257	2.236423
H	-2.205067	-7.551620	1.539174
H	1.942303	-7.807077	2.554030
H	-0.246286	-8.906049	2.205079

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	1.717396
Cl2	C14	1.719238
O3	C15	1.426935
O3	C13	1.343796
O4	C13	1.200696
O5	C23	1.369469
O5	C20	1.358053
N6	C17	1.148298
C7	C11	1.510549
C7	C8	1.501551
C7	C9	1.517311
C7	C10	1.509584
C8	C12	1.468904
C8	H29	1.083948
C8	C9	1.513503
C9	H30	1.084273
C9	C13	1.476484
C10	H32	1.091028
C10	H33	1.086773
C10	H31	1.091560
C11	H35	1.089267
C11	H36	1.091009
C11	H34	1.090788
C12	C14	1.327673
C12	H37	1.082995
C15	C16	1.509880
C15	H38	1.093935
C15	C17	1.463783
C16	C18	1.386902
C16	C19	1.390514
C18	H39	1.082388
C18	C20	1.390298
C19	C21	1.383829
C19	H40	1.082242
C20	C22	1.389325
C21	H41	1.081664
C21	C22	1.386939
C22	H42	1.081854
C23	C25	1.388504
C23	C24	1.385281
C24	H43	1.082045
C24	C26	1.387689
C25	H44	1.082601
C25	C27	1.385453
C26	H45	1.081866
C26	C28	1.386378
C27	H46	1.081843
C27	C28	1.388162
C28	H47	1.081499

Total SCF energy

	Value	Units
Total Energy	-2050.66198899	Eh
Nuclear Repulsion	2662.74839833	Eh
Electronic Energy	-4713.41038732	Eh
One Electron Energy	-8100.73142228	Eh
Two Electron Energy	3387.32103495	Eh
Potential Energy	-4095.18667461	Eh
Kinetic Energy	2044.52468561	Eh
Virial Ratio	2.00300182
Dispersion correction	-0.023038803	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.19354	-1.39548	-1.20194
y	-43.81952	42.10222	-1.71729
z	-6.63582	6.05448	-0.58134
μ [Debye]			5.52904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66198899	Eh
Final Single Point Energy	-2050.6850278
Nuclear Repulsion	2662.74839833	Eh
Dispersion correction	-0.023038803	Eh

Report data

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