Permethrin_cis_CONF290_gas

Title:	Permethrin_cis_CONF290_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418136
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF290_gas
Cl	-5.318405	0.329831	0.214858
Cl	-5.035370	0.648046	-2.635485
O	1.052911	1.321270	-0.180615
O	-0.329675	2.103524	-1.747447
O	4.135346	-2.463707	1.491989
C	-1.959755	3.143213	0.718598
C	-2.559027	1.810180	0.377331
C	-1.049622	1.946799	0.541390
C	-2.135680	3.615670	2.142974
C	-1.982440	4.273582	-0.279720
C	-3.188115	1.540487	-0.922258
C	-0.113346	1.814523	-0.598363
C	-4.351814	0.922139	-1.080795
C	2.064885	1.121034	-1.169161
C	3.250901	0.490412	-0.502968
C	3.100803	-0.710386	0.185986
C	4.501112	1.083054	-0.592645
C	4.203531	-1.308629	0.777213
C	5.599119	0.476710	0.003839
C	5.459177	-0.715219	0.687456
C	3.082067	-3.316328	1.307502
C	2.866207	-3.927854	0.079523
C	2.265947	-3.598228	2.390911
C	1.820323	-4.826274	-0.056887
C	1.227082	-4.505952	2.244327
C	0.997887	-5.118767	1.022236
H	-3.024440	1.294748	1.209431
H	-0.660639	1.526251	1.461176
H	-2.142072	2.787841	2.852896
H	-1.329334	4.293037	2.429196
H	-3.078847	4.153221	2.253294
H	-2.942570	4.788581	-0.221573
H	-1.204125	5.000374	-0.041603
H	-1.833306	3.961042	-1.308455
H	-2.682101	1.859588	-1.822639
H	1.679512	0.478791	-1.965692
H	2.339518	2.074306	-1.626834
H	2.122121	-1.167475	0.262621
H	4.621215	2.019335	-1.122601
H	6.574410	0.939709	-0.065208
H	6.309405	-1.193477	1.155446
H	3.514001	-3.706557	-0.759021
H	2.451404	-3.113379	3.340179
H	1.652051	-5.305248	-1.012223
H	0.591265	-4.728726	3.090678
H	0.185330	-5.823505	0.910415

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	1.721582
Cl2	C13	1.720301
O3	C14	1.428779
O3	C12	1.333404
O4	C12	1.204456
O5	C21	1.367624
O5	C18	1.360058
C6	C8	1.513655
C6	C9	1.510964
C6	C10	1.508273
C6	C7	1.500855
C7	H27	1.083822
C7	C11	1.468815
C7	C8	1.524429
C8	H28	1.083593
C8	C12	1.480928
C9	H30	1.091303
C9	H31	1.091190
C9	H29	1.090565
C10	H34	1.085457
C10	H32	1.091080
C10	H33	1.091192
C11	H35	1.081000
C11	C13	1.327284
C14	C15	1.499377
C14	H37	1.092527
C14	H36	1.093366
C15	C16	1.392517
C15	C17	1.386468
C16	H38	1.082877
C16	C18	1.386886
C17	H39	1.082543
C17	C19	1.388908
C18	C20	1.391703
C19	H40	1.081817
C19	C20	1.381163
C20	H41	1.081958
C21	C23	1.385386
C21	C22	1.388702
C22	H42	1.082481
C22	C24	1.385511
C23	H43	1.081935
C23	C25	1.387332
C24	H44	1.081850
C24	C26	1.387970
C25	H45	1.081759
C25	C26	1.386210
C26	H46	1.081392

Total SCF energy

	Value	Units
Total Energy	-1958.42581071	Eh
Nuclear Repulsion	2441.70733919	Eh
Electronic Energy	-4400.13314989	Eh
One Electron Energy	-7536.51401120	Eh
Two Electron Energy	3136.38086131	Eh
Potential Energy	-3911.03647137	Eh
Kinetic Energy	1952.61066067	Eh
Virial Ratio	2.00297814
Dispersion correction	-0.020928148	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	26.24328	-25.60519	0.63809
y	8.59563	-8.43649	0.15913
z	11.55217	-10.88445	0.66772
μ [Debye]			2.38215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42581071	Eh
Final Single Point Energy	-1958.44673885
Nuclear Repulsion	2441.70733919	Eh
Dispersion correction	-0.020928148	Eh

Report data

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