Permethrin_trans_CONF27_gas

Title:	Permethrin_trans_CONF27_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411167
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_CONF27_gas
Cl	1.620237	0.623102	0.338612
Cl	4.145092	0.008634	1.603747
O	-1.802518	-2.497827	0.401467
O	-1.146119	-2.062567	-1.692602
O	-1.832573	2.479138	1.323686
C	1.383505	-3.714293	-0.879348
C	1.682453	-2.263774	-0.710070
C	0.435136	-2.847770	-0.072149
C	2.166180	-4.725992	-0.076219
C	0.999559	-4.217872	-2.249660
C	2.782896	-1.778528	0.148089
C	-0.889198	-2.426159	-0.577451
C	2.838671	-0.545223	0.634521
C	-3.119672	-2.074816	0.087046
C	-3.256399	-0.581875	-0.038529
C	-2.441541	0.281104	0.684379
C	-4.251729	-0.056047	-0.851952
C	-2.634064	1.649074	0.588573
C	-4.445787	1.314480	-0.928836
C	-3.636967	2.178615	-0.209569
C	-0.802430	3.118136	0.703901
C	-0.076331	4.008853	1.488046
C	-0.452818	2.910750	-0.625119
C	0.995622	4.688851	0.939350
C	0.625080	3.605469	-1.159396
C	1.354018	4.494144	-0.388382
H	1.472105	-1.644602	-1.577750
H	0.476790	-2.999721	1.000154
H	2.381064	-4.388786	0.938005
H	1.605623	-5.658197	0.004766
H	3.116778	-4.955249	-0.562091
H	0.503142	-3.464375	-2.854618
H	1.896199	-4.539357	-2.782084
H	0.334726	-5.079900	-2.174178
H	3.601204	-2.446990	0.386310
H	-3.477551	-2.562432	-0.823016
H	-3.727840	-2.434633	0.918801
H	-1.649920	-0.093704	1.320947
H	-4.878224	-0.720328	-1.434538
H	-5.226273	1.713414	-1.562898
H	-3.774004	3.250483	-0.268660
H	-0.357796	4.156937	2.522348
H	-0.999580	2.213310	-1.245440
H	1.556527	5.378176	1.556664
H	0.895689	3.435354	-2.193121
H	2.193849	5.027143	-0.812429

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	1.713805
Cl2	C13	1.718398
O3	C12	1.340735
O3	C14	1.418694
O4	C12	1.200737
O5	C21	1.361487
O5	C18	1.368132
C6	C8	1.517180
C6	C7	1.490648
C6	C10	1.509557
C6	C9	1.510341
C7	C8	1.517825
C7	C11	1.477456
C7	H27	1.086503
C8	H28	1.083816
C8	C12	1.478833
C9	H31	1.091910
C9	H29	1.090199
C9	H30	1.090774
C10	H32	1.086352
C10	H33	1.091234
C10	H34	1.091234
C11	C13	1.326939
C11	H35	1.083152
C14	C15	1.504439
C14	H37	1.091400
C14	H36	1.092730
C15	C16	1.389720
C15	C17	1.388825
C16	C18	1.384769
C16	H38	1.082757
C17	H39	1.083130
C17	C19	1.386331
C18	C20	1.386816
C19	C20	1.385014
C19	H40	1.081823
C20	H41	1.082207
C21	C22	1.391215
C21	C23	1.389796
C22	H42	1.082096
C22	C24	1.382949
C23	H43	1.081744
C23	C25	1.389227
C24	H44	1.082063
C24	C26	1.388968
C25	C26	1.384036
C25	H45	1.082015
C26	H46	1.081305

Total SCF energy

	Value	Units
Total Energy	-1958.42403214	Eh
Nuclear Repulsion	2649.53842828	Eh
Electronic Energy	-4607.96246042	Eh
One Electron Energy	-7952.75653604	Eh
Two Electron Energy	3344.79407562	Eh
Potential Energy	-3911.05371184	Eh
Kinetic Energy	1952.62967970	Eh
Virial Ratio	2.00296746
Dispersion correction	-0.025717487	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-11.40011	11.26895	-0.13116
y	-16.10175	15.17381	-0.92794
z	-12.38305	12.25361	-0.12944
μ [Debye]			2.40468

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42403214	Eh
Final Single Point Energy	-1958.44974963
Nuclear Repulsion	2649.53842828	Eh
Dispersion correction	-0.025717487	Eh

Report data

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