Permethrin_cis_CONF155_gas

Title:	Permethrin_cis_CONF155_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411363
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_CONF155_gas
Cl	-5.580357	2.676100	-1.169478
Cl	-3.948612	4.275547	-2.924626
O	-0.099841	-0.509052	-0.828782
O	-0.010178	1.695908	-1.190202
O	4.430429	-2.757835	1.281756
C	-1.938124	1.889097	1.239830
C	-2.850471	1.734774	0.058498
C	-1.685982	0.767988	0.256349
C	-2.492293	1.456284	2.577251
C	-1.010349	3.073642	1.349397
C	-2.881723	2.698968	-1.048437
C	-0.521878	0.744038	-0.658092
C	-3.988919	3.147377	-1.627796
C	1.052772	-0.723013	-1.651552
C	2.318538	-0.634422	-0.847869
C	2.755764	-1.756030	-0.149299
C	3.045127	0.547718	-0.785152
C	3.915267	-1.691900	0.610919
C	4.204770	0.600003	-0.024788
C	4.642248	-0.509005	0.677366
C	3.627095	-3.815546	1.604610
C	3.971090	-5.069408	1.125017
C	2.525521	-3.652255	2.434898
C	3.209087	-6.171270	1.486384
C	1.766937	-4.758959	2.781220
C	2.103921	-6.020403	2.309545
H	-3.810510	1.282907	0.278929
H	-1.980779	-0.218166	0.594961
H	-3.039903	2.274722	3.047405
H	-3.175561	0.611135	2.485955
H	-1.687467	1.161654	3.252892
H	-0.164665	2.830940	1.994739
H	-0.607651	3.411777	0.400426
H	-1.544795	3.908976	1.804551
H	-1.945628	3.075883	-1.436566
H	0.923159	-1.727535	-2.053585
H	1.065098	-0.020589	-2.485515
H	2.191665	-2.678723	-0.213071
H	2.703386	1.421488	-1.322734
H	4.774941	1.518183	0.024954
H	5.547399	-0.472590	1.269243
H	4.834151	-5.176419	0.481114
H	2.267754	-2.669276	2.808308
H	3.480546	-7.151084	1.116350
H	0.910328	-4.634380	3.430362
H	1.510470	-6.880983	2.586990

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	1.721869
Cl2	C13	1.719349
O3	C14	1.432217
O3	C12	1.333223
O4	C12	1.204589
O5	C21	1.366870
O5	C18	1.360747
C6	C7	1.500579
C6	C10	1.508615
C6	C9	1.511001
C6	C8	1.512513
C7	C11	1.468316
C7	H27	1.083720
C7	C8	1.526386
C8	C12	1.480511
C8	H28	1.083542
C9	H30	1.090627
C9	H31	1.091349
C9	H29	1.091221
C10	H33	1.084918
C10	H34	1.091137
C10	H32	1.091124
C11	H35	1.081195
C11	C13	1.327633
C14	H37	1.090434
C14	C15	1.501971
C14	H36	1.089722
C15	C17	1.389000
C15	C16	1.391823
C16	C18	1.387981
C16	H38	1.083345
C17	C19	1.387681
C17	H39	1.081321
C18	C20	1.390021
C19	H40	1.081954
C19	C20	1.383584
C20	H41	1.082101
C21	C23	1.389067
C21	C22	1.385825
C22	C24	1.387564
C22	H42	1.082098
C23	H43	1.082648
C23	C25	1.385706
C24	C26	1.386271
C24	H44	1.081966
C25	C26	1.388264
C25	H45	1.081982
C26	H46	1.081553

Total SCF energy

	Value	Units
Total Energy	-1958.42577280	Eh
Nuclear Repulsion	2440.33797106	Eh
Electronic Energy	-4398.76374386	Eh
One Electron Energy	-7533.83761703	Eh
Two Electron Energy	3135.07387317	Eh
Potential Energy	-3911.03811433	Eh
Kinetic Energy	1952.61234153	Eh
Virial Ratio	2.00297726
Dispersion correction	-0.021650407	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.13800	-23.91492	0.22308
y	-18.57935	17.61030	-0.96905
z	22.35000	-21.54228	0.80772
μ [Debye]			3.25631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4257728	Eh
Final Single Point Energy	-1958.4474232
Nuclear Repulsion	2440.33797106	Eh
Dispersion correction	-0.021650407	Eh

Report data

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