Permethrin_trans_CONF245_gas

Title:	Permethrin_trans_CONF245_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461186
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF245_gas
Cl	1.551626	0.017116	0.456168
Cl	3.541550	-0.852990	2.364199
O	-1.955791	-2.605457	-0.487099
O	-0.709041	-2.233945	-2.314712
O	-0.455374	2.382398	-0.443544
C	1.299958	-4.244961	-1.000054
C	1.657920	-2.842676	-0.643877
C	0.236181	-3.338729	-0.417663
C	1.747697	-5.366201	-0.091734
C	1.276976	-4.635305	-2.457892
C	2.502352	-2.484785	0.512400
C	-0.830965	-2.682219	-1.203975
C	2.528622	-1.266005	1.038073
C	-2.980268	-1.707316	-0.926763
C	-2.784446	-0.377441	-0.254356
C	-1.788823	0.484794	-0.699638
C	-3.537834	-0.030433	0.860032
C	-1.522101	1.656283	-0.008473
C	-3.284408	1.158407	1.527537
C	-2.271271	2.005273	1.109410
C	-0.438184	3.742664	-0.344162
C	0.758976	4.333506	0.033481
C	-1.540460	4.524452	-0.667507
C	0.853797	5.715665	0.079704
C	-1.434018	5.905239	-0.605967
C	-0.240488	6.507525	-0.235060
H	1.738681	-2.165000	-1.489055
H	-0.034226	-3.547582	0.610632
H	1.109207	-6.240341	-0.225584
H	2.771120	-5.667177	-0.324748
H	1.710044	-5.096623	0.964052
H	1.004287	-3.810896	-3.111040
H	2.264671	-4.990539	-2.757063
H	0.568836	-5.447597	-2.629418
H	3.149520	-3.233340	0.952990
H	-2.978361	-1.617986	-2.013370
H	-3.922310	-2.160846	-0.620060
H	-1.195465	0.242380	-1.572013
H	-4.315464	-0.694482	1.216090
H	-3.869073	1.422872	2.398625
H	-2.061995	2.916048	1.655161
H	1.606583	3.707251	0.279843
H	-2.470535	4.062567	-0.973006
H	1.790162	6.174340	0.368771
H	-2.291834	6.513539	-0.860820
H	-0.163609	7.585532	-0.195004

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	1.714507
Cl2	C13	1.719074
O3	C14	1.431613
O3	C12	1.336053
O4	C12	1.203973
O5	C21	1.364000
O5	C18	1.361777
C6	C8	1.513954
C6	C10	1.509367
C6	C9	1.510859
C6	C7	1.490437
C7	H27	1.086321
C7	C11	1.475848
C7	C8	1.522689
C8	H28	1.083573
C8	C12	1.479220
C9	H31	1.090309
C9	H30	1.091914
C9	H29	1.090736
C10	H33	1.091438
C10	H32	1.086560
C10	H34	1.091193
C11	H35	1.083181
C11	C13	1.327572
C14	H36	1.090274
C14	C15	1.503012
C14	H37	1.089587
C15	C16	1.390320
C15	C17	1.389197
C16	H38	1.082532
C16	C18	1.386087
C17	C19	1.386769
C17	H39	1.082796
C18	C20	1.390220
C19	C20	1.385084
C19	H40	1.081928
C20	H41	1.082198
C21	C23	1.389517
C21	C22	1.387408
C22	H42	1.082279
C22	C24	1.386179
C23	C25	1.386250
C23	H43	1.082454
C24	H44	1.081999
C24	C26	1.386931
C25	H45	1.082048
C25	C26	1.387384
C26	H46	1.081487

Total SCF energy

	Value	Units
Total Energy	-1958.42357353	Eh
Nuclear Repulsion	2592.77527864	Eh
Electronic Energy	-4551.19885217	Eh
One Electron Energy	-7839.16651899	Eh
Two Electron Energy	3287.96766682	Eh
Potential Energy	-3911.03927554	Eh
Kinetic Energy	1952.61570201	Eh
Virial Ratio	2.00297441
Dispersion correction	-0.024377622	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.43203	12.02660	-0.40543
y	-10.36919	9.99647	-0.37272
z	-11.10283	11.55888	0.45605
μ [Debye]			1.81748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42357353	Eh
Final Single Point Energy	-1958.44795115
Nuclear Repulsion	2592.77527864	Eh
Dispersion correction	-0.024377622	Eh

Report data

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