Permethrin_cis_CONF104_gas

Title:	Permethrin_cis_CONF104_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411391
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_CONF104_gas
Cl	-5.129665	2.669488	-0.902846
Cl	-3.690350	4.640499	0.627842
O	0.926776	0.647441	-1.957799
O	0.399934	1.869830	-0.165334
O	3.782818	-2.856991	0.472199
C	-1.920829	-0.215720	0.090870
C	-2.518140	0.954762	-0.634040
C	-1.204489	0.353851	-1.116254
C	-2.578394	-1.558664	-0.123881
C	-1.359933	-0.051327	1.481396
C	-2.597805	2.295585	-0.040020
C	0.091417	1.055810	-0.994871
C	-3.663770	3.084001	-0.101104
C	2.259159	1.145556	-1.902571
C	3.063815	0.489691	-0.814726
C	3.016031	-0.889405	-0.654775
C	3.888013	1.246128	0.008211
C	3.787841	-1.498427	0.323367
C	4.670711	0.626160	0.969653
C	4.621301	-0.748592	1.138894
C	2.603938	-3.492912	0.722208
C	1.567407	-2.901031	1.434571
C	2.486471	-4.800736	0.269598
C	0.416181	-3.631198	1.690203
C	1.330402	-5.516661	0.533802
C	0.287126	-4.936605	1.241052
H	-3.350539	0.708039	-1.282780
H	-1.287112	-0.238230	-2.019945
H	-3.380785	-1.711995	0.599520
H	-3.012451	-1.647974	-1.120276
H	-1.854955	-2.366870	-0.002093
H	-0.890778	0.910471	1.662195
H	-2.160776	-0.176133	2.211792
H	-0.610839	-0.820232	1.674662
H	-1.737305	2.685174	0.485257
H	2.679840	0.910558	-2.881135
H	2.266505	2.231174	-1.785632
H	2.378737	-1.494788	-1.288773
H	3.912168	2.323234	-0.097048
H	5.311978	1.219755	1.607478
H	5.220677	-1.241103	1.893060
H	1.658599	-1.885130	1.797596
H	3.302446	-5.247905	-0.282688
H	-0.385175	-3.172692	2.255417
H	1.243838	-6.534761	0.177806
H	-0.614183	-5.498027	1.445908

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	1.721470
Cl2	C13	1.718940
O3	C14	1.423521
O3	C12	1.338589
O4	C12	1.202474
O5	C21	1.362592
O5	C18	1.366701
C6	C10	1.508374
C6	C9	1.510632
C6	C7	1.500767
C6	C8	1.514828
C7	C8	1.522926
C7	H27	1.083801
C7	C11	1.468677
C8	C12	1.478801
C8	H28	1.083533
C9	H29	1.091169
C9	H30	1.090497
C9	H31	1.091510
C10	H32	1.085288
C10	H34	1.090738
C10	H33	1.091057
C11	H35	1.080813
C11	C13	1.327257
C14	H37	1.091923
C14	H36	1.090772
C14	C15	1.503674
C15	C16	1.389163
C15	C17	1.388785
C16	C18	1.386853
C16	H38	1.083783
C17	H39	1.082506
C17	C19	1.386127
C18	C20	1.386359
C19	H40	1.081850
C19	C20	1.386011
C20	H41	1.081936
C21	C22	1.390029
C21	C23	1.388905
C22	C24	1.387016
C22	H42	1.082662
C23	H43	1.082033
C23	C25	1.385225
C24	H44	1.082528
C24	C26	1.386535
C25	H45	1.082014
C25	C26	1.387477
C26	H46	1.081443

Total SCF energy

	Value	Units
Total Energy	-1958.42508583	Eh
Nuclear Repulsion	2546.54278620	Eh
Electronic Energy	-4504.96787204	Eh
One Electron Energy	-7746.07215568	Eh
Two Electron Energy	3241.10428364	Eh
Potential Energy	-3911.05089065	Eh
Kinetic Energy	1952.62580482	Eh
Virial Ratio	2.00296999
Dispersion correction	-0.024825763	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	20.19140	-19.82930	0.36210
y	-29.74506	28.87915	-0.86590
z	4.62024	-4.90945	-0.28921
μ [Debye]			2.49634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42508583	Eh
Final Single Point Energy	-1958.4499116
Nuclear Repulsion	2546.5427862	Eh
Dispersion correction	-0.024825763	Eh

Report data

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