Permethrin_trans_CONF66_gas

Title:	Permethrin_trans_CONF66_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411112
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_CONF66_gas
Cl	3.034700	-4.471306	1.222938
Cl	4.608350	-4.852942	-1.164675
O	-1.597571	-1.241187	-1.778794
O	-1.135920	-1.852180	0.322388
O	-2.498548	3.619324	-0.562137
C	1.649760	-0.607163	-0.552815
C	1.718314	-2.095984	-0.358790
C	0.642531	-1.505856	-1.240673
C	2.651992	0.080727	-1.448236
C	1.237933	0.240134	0.626607
C	2.774496	-2.918374	-0.961029
C	-0.765160	-1.566855	-0.782930
C	3.384296	-3.940108	-0.372525
C	-2.978362	-1.144436	-1.446049
C	-3.280824	0.068068	-0.610169
C	-2.726998	1.301149	-0.940698
C	-4.126274	-0.027429	0.484809
C	-3.028292	2.418445	-0.181811
C	-4.433376	1.101014	1.231786
C	-3.886818	2.330165	0.907016
C	-1.699128	4.303466	0.303082
C	-0.995184	3.692808	1.334315
C	-1.580141	5.670853	0.086129
C	-0.175410	4.464688	2.145410
C	-0.754635	6.425360	0.901973
C	-0.049584	5.828961	1.938219
H	1.357769	-2.440112	0.603566
H	0.770704	-1.600956	-2.313537
H	2.261303	1.043329	-1.781082
H	3.581572	0.268105	-0.908413
H	2.898807	-0.493104	-2.340820
H	0.752723	1.158867	0.290314
H	0.557447	-0.274376	1.300877
H	2.121744	0.526112	1.199190
H	3.089247	-2.690954	-1.971976
H	-3.487927	-1.082093	-2.408543
H	-3.321033	-2.050788	-0.942196
H	-2.058505	1.403514	-1.786855
H	-4.539477	-0.988188	0.763968
H	-5.097921	1.020034	2.081630
H	-4.120187	3.211708	1.490126
H	-1.079405	2.628289	1.510487
H	-2.134161	6.130974	-0.721399
H	0.372182	3.985667	2.946315
H	-0.666958	7.489708	0.727859
H	0.590931	6.422213	2.576038

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	1.717525
Cl2	C13	1.720196
O3	C14	1.423609
O3	C12	1.338175
O4	C12	1.200250
O5	C21	1.362251
O5	C18	1.366524
C6	C7	1.502975
C6	C8	1.515027
C6	C10	1.509487
C6	C9	1.509782
C7	C11	1.467834
C7	H27	1.083765
C7	C8	1.511052
C8	H28	1.084670
C8	C12	1.481500
C9	H29	1.090884
C9	H30	1.091164
C9	H31	1.089452
C10	H33	1.087392
C10	H34	1.091218
C10	H32	1.092059
C11	C13	1.327454
C11	H35	1.082960
C14	C15	1.503444
C14	H36	1.090843
C14	H37	1.092138
C15	C16	1.391568
C15	C17	1.386680
C16	C18	1.383849
C16	H38	1.083210
C17	C19	1.387685
C17	H39	1.082462
C18	C20	1.389390
C19	H40	1.081856
C19	C20	1.383840
C20	H41	1.082403
C21	C22	1.389922
C21	C23	1.389595
C22	H42	1.082280
C22	C24	1.387697
C23	H43	1.082012
C23	C25	1.384320
C24	H44	1.082020
C24	C26	1.385641
C25	H45	1.082053
C25	C26	1.388018
C26	H46	1.081213

Total SCF energy

	Value	Units
Total Energy	-1958.42615372	Eh
Nuclear Repulsion	2489.48087860	Eh
Electronic Energy	-4447.90703232	Eh
One Electron Energy	-7631.99368331	Eh
Two Electron Energy	3184.08665099	Eh
Potential Energy	-3911.05398310	Eh
Kinetic Energy	1952.62782938	Eh
Virial Ratio	2.00296950
Dispersion correction	-0.023398117	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.23380	16.92076	-0.31304
y	35.08192	-34.32164	0.76027
z	0.89408	-1.24634	-0.35226
μ [Debye]			2.27359

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42615372	Eh
Final Single Point Energy	-1958.44955183
Nuclear Repulsion	2489.4808786	Eh
Dispersion correction	-0.023398117	Eh

Report data

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