Cypermethrin_CONF100_gas

Title:	Cypermethrin_CONF100_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456600
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_CONF100_gas
Cl	-0.937039	-6.184959	1.455819
Cl	-3.762369	-5.704279	1.777166
O	0.378248	-0.081687	0.859647
O	1.610471	-1.889589	0.383936
O	1.740733	4.092410	-2.191732
N	0.786293	2.341017	3.076231
C	-0.892225	-2.666958	-1.333590
C	-0.924540	-3.406217	-0.029287
C	-0.747587	-1.898388	-0.035226
C	0.296599	-2.883917	-2.238451
C	-2.174296	-2.434346	-2.097442
C	-2.160325	-3.973355	0.523913
C	0.545213	-1.336200	0.404993
C	-2.262108	-5.132033	1.163837
C	1.552947	0.607891	1.277740
C	2.233420	1.288999	0.116312
C	1.109489	1.572546	2.286331
C	1.640711	2.402593	-0.468848
C	3.420130	0.775460	-0.381989
C	2.258461	3.015256	-1.549104
C	4.022975	1.392159	-1.469509
C	3.452968	2.508452	-2.051748
C	0.859918	4.919467	-1.546248
C	-0.375751	5.137902	-2.133106
C	1.211206	5.565418	-0.368116
C	-1.266865	6.018924	-1.537560
C	0.307997	6.434417	0.222545
C	-0.931498	6.665045	-0.357910
H	-0.018861	-3.957139	0.196749
H	-1.610068	-1.305942	0.248235
H	0.507460	-1.986182	-2.822369
H	0.074028	-3.690048	-2.939352
H	1.200894	-3.152728	-1.699207
H	-2.050779	-1.605502	-2.795704
H	-3.021189	-2.191455	-1.456845
H	-2.439644	-3.320742	-2.675724
H	-3.076652	-3.407121	0.412457
H	2.250730	-0.083631	1.759611
H	0.710655	2.794605	-0.074642
H	3.866058	-0.101882	0.066478
H	4.950481	1.000296	-1.864598
H	3.923339	2.997421	-2.894690
H	-0.629269	4.627627	-3.052919
H	2.180313	5.393279	0.082632
H	-2.230604	6.193344	-1.997159
H	0.578647	6.936127	1.141866
H	-1.630136	7.346960	0.107263

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	1.717473
Cl2	C14	1.718843
O3	C15	1.424864
O3	C13	1.344764
O4	C13	1.200607
O5	C20	1.356935
O5	C23	1.369857
N6	C17	1.148453
C7	C11	1.510392
C7	C10	1.509684
C7	C8	1.499585
C7	C9	1.515707
C8	H29	1.083910
C8	C12	1.467937
C8	C9	1.518188
C9	H30	1.084074
C9	C13	1.476882
C10	H32	1.091168
C10	H31	1.091490
C10	H33	1.086643
C11	H35	1.089306
C11	H34	1.090784
C11	H36	1.091108
C12	C14	1.327553
C12	H37	1.082912
C15	C17	1.464401
C15	C16	1.508598
C15	H38	1.094214
C16	C19	1.385751
C16	C18	1.390614
C18	H39	1.083548
C18	C20	1.387056
C19	H40	1.081528
C19	C21	1.387962
C20	C22	1.391527
C21	H41	1.081628
C21	C22	1.382035
C22	H42	1.082077
C23	C25	1.388759
C23	C24	1.385278
C24	C26	1.387429
C24	H43	1.081993
C25	H44	1.082577
C25	C27	1.385578
C26	H45	1.081872
C26	C28	1.386188
C27	C28	1.387972
C27	H46	1.081719
C28	H47	1.081429

Total SCF energy

	Value	Units
Total Energy	-2050.66226460	Eh
Nuclear Repulsion	2693.56236502	Eh
Electronic Energy	-4744.22462962	Eh
One Electron Energy	-8162.53128440	Eh
Two Electron Energy	3418.30665479	Eh
Potential Energy	-4095.19442202	Eh
Kinetic Energy	2044.53215742	Eh
Virial Ratio	2.00299829
Dispersion correction	-0.023218666	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.15565	-8.26117	-0.10552
y	29.43412	-29.28214	0.15198
z	-22.71288	21.27458	-1.43831
μ [Debye]			3.68601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.6622646	Eh
Final Single Point Energy	-2050.68548326
Nuclear Repulsion	2693.56236502	Eh
Dispersion correction	-0.023218666	Eh

Report data

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