Permethrin_trans_CONF30_gas

Title:	Permethrin_trans_CONF30_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417976
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF30_gas
Cl	3.929099	-3.225037	1.421482
Cl	5.006951	-4.002567	-1.139283
O	-1.680551	-1.217151	-1.302481
O	-0.906273	-1.427133	0.791733
O	-2.662200	3.564213	0.011072
C	1.620158	-0.132322	-0.627346
C	1.855563	-1.571077	-0.262185
C	0.617739	-1.192489	-1.040399
C	2.423210	0.492863	-1.743343
C	1.305882	0.836441	0.484843
C	2.899476	-2.372851	-0.914550
C	-0.706267	-1.299218	-0.384777
C	3.815876	-3.100361	-0.287690
C	-3.024262	-1.275982	-0.859375
C	-3.599712	0.071222	-0.507526
C	-2.822938	1.213743	-0.415740
C	-4.969648	0.157825	-0.269268
C	-3.409693	2.423441	-0.061940
C	-5.547483	1.370867	0.058681
C	-4.769357	2.514033	0.175953
C	-1.566227	3.595130	0.821318
C	-0.552638	4.476406	0.465478
C	-1.457328	2.829574	1.976542
C	0.568935	4.592792	1.270542
C	-0.325861	2.954546	2.768806
C	0.691812	3.830351	2.423401
H	1.672282	-1.805676	0.780275
H	0.609961	-1.423750	-2.100084
H	2.574993	-0.174179	-2.591164
H	1.916069	1.383279	-2.117448
H	3.406784	0.796854	-1.381968
H	2.234254	1.229993	0.901471
H	0.733234	1.688949	0.113546
H	0.744259	0.387407	1.299860
H	2.940279	-2.377981	-1.996942
H	-3.584007	-1.707509	-1.690667
H	-3.120191	-1.951480	-0.005441
H	-1.760965	1.188822	-0.621173
H	-5.588648	-0.728281	-0.347405
H	-6.613014	1.429196	0.236729
H	-5.208464	3.466257	0.441595
H	-0.653870	5.066942	-0.435688
H	-2.241181	2.140169	2.260940
H	1.354850	5.280824	0.987955
H	-0.243207	2.354101	3.665187
H	1.570441	3.919723	3.047541

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	C13	1.717449
Cl2	C13	1.719839
O3	C14	1.416108
O3	C12	1.340949
O4	C12	1.200225
O5	C18	1.365810
O5	C21	1.363309
C6	C7	1.502922
C6	C8	1.516381
C6	C10	1.508057
C6	C9	1.510364
C7	C11	1.469073
C7	H27	1.084136
C7	C8	1.510349
C8	H28	1.084654
C8	C12	1.481291
C9	H30	1.090865
C9	H31	1.091064
C9	H29	1.089396
C10	H34	1.086878
C10	H32	1.091025
C10	H33	1.092043
C11	C13	1.327408
C11	H35	1.083173
C14	C15	1.506618
C14	H36	1.091135
C14	H37	1.093025
C15	C16	1.384614
C15	C17	1.393195
C16	H38	1.081948
C16	C18	1.390261
C17	C19	1.383082
C17	H39	1.083721
C18	C20	1.383288
C19	C20	1.387826
C19	H40	1.081878
C20	H41	1.081717
C21	C23	1.390136
C21	C22	1.389472
C22	H42	1.082165
C22	C24	1.385496
C23	C25	1.386909
C23	H43	1.081937
C24	H44	1.082084
C24	C26	1.387623
C25	H45	1.082065
C25	C26	1.386361
C26	H46	1.081447

Total SCF energy

	Value	Units
Total Energy	-1958.42576512	Eh
Nuclear Repulsion	2548.20439915	Eh
Electronic Energy	-4506.63016428	Eh
One Electron Energy	-7749.40935327	Eh
Two Electron Energy	3242.77918900	Eh
Potential Energy	-3911.03839373	Eh
Kinetic Energy	1952.61262861	Eh
Virial Ratio	2.00297711
Dispersion correction	-0.025709157	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.57476	21.07580	-0.49896
y	27.64242	-27.26647	0.37595
z	-1.58821	1.01154	-0.57667
μ [Debye]			2.16104

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42576512	Eh
Final Single Point Energy	-1958.45147428
Nuclear Repulsion	2548.20439915	Eh
Dispersion correction	-0.025709157	Eh

Report data

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