Permethrin_trans_CONF80_gas

Title:	Permethrin_trans_CONF80_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417918
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_CONF80_gas
Cl	3.068858	-0.788316	2.246637
Cl	3.104137	-3.485058	3.269028
O	-1.647141	-1.819899	-1.516275
O	-0.101912	-0.208418	-1.662712
O	-2.725722	3.576032	0.339365
C	1.909559	-2.593503	-1.737614
C	1.801322	-2.087508	-0.330086
C	0.543373	-2.444518	-1.104653
C	2.367550	-4.010846	-1.991378
C	2.386211	-1.629603	-2.797096
C	2.173814	-2.899771	0.833520
C	-0.396664	-1.355995	-1.457884
C	2.708611	-2.442580	1.959341
C	-2.683691	-0.864879	-1.753176
C	-2.902874	0.030978	-0.567108
C	-2.707673	1.397831	-0.688112
C	-3.286381	-0.506390	0.657577
C	-2.879532	2.225084	0.414175
C	-3.468653	0.326751	1.748701
C	-3.259654	1.692929	1.636910
C	-1.696181	4.124865	-0.368377
C	-1.923473	5.379484	-0.918658
C	-0.456892	3.510804	-0.507435
C	-0.906702	6.021808	-1.606356
C	0.547022	4.163169	-1.207149
C	0.332326	5.416969	-1.758875
H	1.962355	-1.020995	-0.223141
H	0.062596	-3.376301	-0.828981
H	3.454667	-4.080161	-1.929262
H	1.948620	-4.732869	-1.291182
H	2.070927	-4.327298	-2.992413
H	3.472630	-1.691118	-2.879327
H	1.966786	-1.887945	-3.771160
H	2.123519	-0.597562	-2.583575
H	1.994102	-3.966758	0.789234
H	-2.468031	-0.278275	-2.648533
H	-3.567687	-1.471064	-1.951619
H	-2.395344	1.812221	-1.638349
H	-3.438949	-1.573452	0.760674
H	-3.766239	-0.089170	2.702094
H	-3.388259	2.347665	2.488596
H	-2.893065	5.845125	-0.800130
H	-0.268746	2.530898	-0.088707
H	-1.090069	7.000249	-2.030559
H	1.507982	3.678446	-1.317152
H	1.122151	5.917631	-2.302100

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	1.717238
Cl2	C13	1.720024
O3	C12	1.335032
O3	C14	1.429203
O4	C12	1.202400
O5	C21	1.364577
O5	C18	1.361732
C6	C7	1.499627
C6	C8	1.513043
C6	C9	1.510964
C6	C10	1.509570
C7	H27	1.083891
C7	C8	1.519818
C7	C11	1.467140
C8	H28	1.084141
C8	C12	1.480988
C9	H31	1.090962
C9	H29	1.091094
C9	H30	1.089538
C10	H34	1.086143
C10	H32	1.091262
C10	H33	1.091540
C11	C13	1.327593
C11	H35	1.082921
C14	H36	1.091915
C14	H37	1.090087
C14	C15	1.502451
C15	C16	1.386013
C15	C17	1.391293
C16	H38	1.082691
C16	C18	1.388856
C17	H39	1.082833
C17	C19	1.384882
C18	C20	1.386637
C19	C20	1.386586
C19	H40	1.081899
C20	H41	1.081937
C21	C23	1.390052
C21	C22	1.388719
C22	C24	1.385400
C22	H42	1.082118
C23	H43	1.082103
C23	C25	1.386731
C24	H44	1.082090
C24	C26	1.387185
C25	C26	1.386546
C25	H45	1.081897
C26	H46	1.081471

Total SCF energy

	Value	Units
Total Energy	-1958.42617667	Eh
Nuclear Repulsion	2518.18798955	Eh
Electronic Energy	-4476.61416622	Eh
One Electron Energy	-7689.74525522	Eh
Two Electron Energy	3213.13108900	Eh
Potential Energy	-3911.04917339	Eh
Kinetic Energy	1952.62299672	Eh
Virial Ratio	2.00297199
Dispersion correction	-0.022406200	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.00587	9.82011	-0.18576
y	4.35714	-5.28872	-0.93157
z	-28.12388	27.34290	-0.78098
μ [Debye]			3.12576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42617667	Eh
Final Single Point Energy	-1958.44858287
Nuclear Repulsion	2518.18798955	Eh
Dispersion correction	-0.022406200	Eh

Report data

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