Cypermethrin_zeta_CONF21_gas

Title:	Cypermethrin_zeta_CONF21_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/421239
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_CONF21_gas
Cl	-1.950242	0.091842	-2.498337
Cl	-4.558611	0.407225	-1.306339
O	1.689380	1.569187	0.299296
O	1.203070	1.500906	2.486809
O	0.933866	-3.576915	0.515845
N	4.806878	2.353315	-0.534452
C	-0.632801	3.585057	0.103349
C	-1.031632	2.216548	-0.365644
C	-0.405323	2.394187	1.008501
C	0.513472	4.270645	-0.601229
C	-1.689940	4.560509	0.567803
C	-2.428092	1.774667	-0.448377
C	0.897034	1.791999	1.364514
C	-2.905916	0.884868	-1.309999
C	2.919883	0.881645	0.511608
C	2.825416	-0.500380	-0.091434
C	3.973690	1.705416	-0.081949
C	1.946754	-1.393787	0.513632
C	3.543603	-0.876891	-1.215002
C	1.768355	-2.656378	-0.030749
C	3.380985	-2.156558	-1.729528
C	2.492275	-3.044296	-1.153514
C	-0.214912	-3.169880	1.141106
C	-0.499789	-3.719867	2.380690
C	-1.099098	-2.283414	0.538104
C	-1.683973	-3.383815	3.019970
C	-2.275049	-1.949916	1.191750
C	-2.572266	-2.495875	2.432771
H	-0.372953	1.786979	-1.110464
H	-1.084685	2.336970	1.851431
H	0.122530	4.889179	-1.410462
H	1.230547	3.580330	-1.036581
H	1.051618	4.927417	0.084098
H	-2.479673	4.095774	1.157093
H	-2.157239	5.053591	-0.285899
H	-1.238729	5.332521	1.192173
H	-3.138970	2.187636	0.256484
H	3.122587	0.806597	1.584477
H	1.407374	-1.109328	1.409318
H	4.229788	-0.189684	-1.691657
H	3.944135	-2.457475	-2.602515
H	2.352845	-4.036677	-1.561173
H	0.199424	-4.410739	2.832884
H	-0.882011	-1.864326	-0.436273
H	-1.907652	-3.817015	3.985864
H	-2.969188	-1.269105	0.717068
H	-3.493739	-2.235255	2.935384

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	1.718822
Cl2	C14	1.720336
O3	C15	1.425457
O3	C13	1.346160
O4	C13	1.199141
O5	C23	1.369788
O5	C20	1.357397
N6	C17	1.148362
C7	C8	1.500612
C7	C9	1.513016
C7	C11	1.511545
C7	C10	1.510100
C8	H29	1.083118
C8	C12	1.467039
C8	C9	1.520557
C9	H30	1.084130
C9	C13	1.478347
C10	H33	1.091157
C10	H32	1.086399
C10	H31	1.090999
C11	H36	1.090611
C11	H34	1.089458
C11	H35	1.091011
C12	C14	1.327573
C12	H37	1.082922
C15	H38	1.094426
C15	C17	1.463358
C15	C16	1.510820
C16	C18	1.391520
C16	C19	1.385626
C18	H39	1.083559
C18	C20	1.386475
C19	H40	1.081806
C19	C21	1.388787
C20	C22	1.391094
C21	H41	1.081571
C21	C22	1.381910
C22	H42	1.081872
C23	C25	1.389683
C23	C24	1.385716
C24	C26	1.387048
C24	H43	1.081981
C25	C27	1.386122
C25	H44	1.082669
C26	H45	1.081964
C26	C28	1.386472
C27	C28	1.387999
C27	H46	1.081968
C28	H47	1.081506

Total SCF energy

	Value	Units
Total Energy	-2050.65888026	Eh
Nuclear Repulsion	2914.61695445	Eh
Electronic Energy	-4965.27583470	Eh
One Electron Energy	-8604.10451357	Eh
Two Electron Energy	3638.82867886	Eh
Potential Energy	-4095.17863056	Eh
Kinetic Energy	2044.51975030	Eh
Virial Ratio	2.00300272
Dispersion correction	-0.027831510	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.69825	-8.85316	-1.15491
y	11.61138	-11.50576	0.10562
z	12.12008	-12.02896	0.09112
μ [Debye]			2.95689

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.65888026	Eh
Final Single Point Energy	-2050.68671177
Nuclear Repulsion	2914.61695445	Eh
Dispersion correction	-0.027831510	Eh

Report data

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