Permethrin_cis_CONF128_gas

Title:	Permethrin_cis_CONF128_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411380
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_CONF128_gas
Cl	-5.353320	2.157976	0.200960
Cl	-4.869845	-0.677330	0.389427
O	1.143445	2.219941	1.570883
O	-0.005538	0.454937	0.826930
O	3.779791	-2.403252	-0.738770
C	-1.224343	2.698028	-1.037809
C	-2.243155	2.407978	0.027087
C	-0.802914	2.684581	0.418812
C	-1.289457	4.059103	-1.688303
C	-0.777186	1.610728	-1.983444
C	-2.874976	1.088580	0.169230
C	0.113260	1.647172	0.942997
C	-4.185465	0.893609	0.244944
C	2.193493	1.355449	2.010541
C	2.971657	0.803250	0.849613
C	3.009618	-0.565410	0.629937
C	3.627232	1.665236	-0.022777
C	3.684701	-1.073320	-0.472789
C	4.310450	1.149664	-1.112014
C	4.336574	-0.215285	-1.347900
C	2.792114	-3.275315	-0.380999
C	3.197396	-4.532774	0.043658
C	1.440375	-2.968068	-0.483450
C	2.245941	-5.487028	0.367279
C	0.500483	-3.928671	-0.142411
C	0.894172	-5.188930	0.282441
H	-2.902919	3.237194	0.255780
H	-0.632312	3.662638	0.853420
H	-1.984420	4.047766	-2.529523
H	-1.624433	4.830172	-0.993561
H	-0.310254	4.355624	-2.068064
H	-1.470720	1.550207	-2.823471
H	0.211512	1.840478	-2.383773
H	-0.723012	0.625890	-1.528948
H	-2.248036	0.209734	0.214473
H	2.820561	1.989730	2.636993
H	1.795910	0.551232	2.632960
H	2.486559	-1.227446	1.307917
H	3.600581	2.734622	0.144747
H	4.823473	1.815839	-1.792968
H	4.859741	-0.622297	-2.203107
H	4.254012	-4.755929	0.112276
H	1.116191	-1.989085	-0.811933
H	2.566822	-6.467034	0.695080
H	-0.550989	-3.684154	-0.214309
H	0.153557	-5.932472	0.543550

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	1.721756
Cl2	C13	1.719622
O3	C14	1.429422
O3	C12	1.335510
O4	C12	1.203748
O5	C21	1.365284
O5	C18	1.359598
C6	C9	1.509936
C6	C7	1.502035
C6	C8	1.516419
C6	C10	1.508773
C7	C8	1.517976
C7	H27	1.084061
C7	C11	1.469766
C8	C12	1.479987
C8	H28	1.083783
C9	H30	1.090607
C9	H29	1.091216
C9	H31	1.091321
C10	H34	1.086005
C10	H32	1.091008
C10	H33	1.091133
C11	H35	1.080496
C11	C13	1.327075
C14	C15	1.502736
C14	H36	1.089940
C14	H37	1.091899
C15	C16	1.386697
C15	C17	1.390634
C16	H38	1.082377
C16	C18	1.389142
C17	C19	1.385294
C17	H39	1.082756
C18	C20	1.388158
C19	H40	1.081980
C19	C20	1.385428
C20	H41	1.082008
C21	C22	1.387728
C21	C23	1.389998
C22	H42	1.082102
C22	C24	1.385856
C23	H43	1.082314
C23	C25	1.386529
C24	C26	1.386845
C24	H44	1.082049
C25	C26	1.386991
C25	H45	1.081920
C26	H46	1.081454

Total SCF energy

	Value	Units
Total Energy	-1958.42495108	Eh
Nuclear Repulsion	2533.23996146	Eh
Electronic Energy	-4491.66491254	Eh
One Electron Energy	-7719.77224582	Eh
Two Electron Energy	3228.10733328	Eh
Potential Energy	-3911.04726324	Eh
Kinetic Energy	1952.62231216	Eh
Virial Ratio	2.00297172
Dispersion correction	-0.023460622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	29.20143	-28.50992	0.69151
y	4.30673	-3.41790	0.88882
z	-8.52555	8.46071	-0.06483
μ [Debye]			2.86717

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42495108	Eh
Final Single Point Energy	-1958.4484117
Nuclear Repulsion	2533.23996146	Eh
Dispersion correction	-0.023460622	Eh

Report data

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