Permethrin_trans_CONF82_gas

Title:	Permethrin_trans_CONF82_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411100
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_CONF82_gas
Cl	2.504157	-5.212365	0.841851
Cl	4.299933	-5.482638	-1.400328
O	-1.257146	-0.823675	-2.128557
O	-1.241025	-1.996151	-0.222517
O	-1.011108	3.422358	0.495441
C	1.791508	-1.020548	-0.478376
C	1.639721	-2.517892	-0.535089
C	0.794908	-1.647758	-1.430971
C	2.996467	-0.362513	-1.107470
C	1.316373	-0.312174	0.767720
C	2.667474	-3.382858	-1.127513
C	-0.659753	-1.540963	-1.167918
C	3.092578	-4.534562	-0.622562
C	-2.615624	-0.466636	-1.897720
C	-2.757056	0.515312	-0.766234
C	-1.861514	1.570003	-0.645876
C	-3.788524	0.385393	0.153293
C	-1.980490	2.469228	0.403780
C	-3.915258	1.303117	1.183827
C	-3.012290	2.344336	1.326832
C	-1.276320	4.621697	1.091975
C	-0.373606	5.082948	2.037606
C	-2.375364	5.391584	0.730741
C	-0.570703	6.324723	2.622801
C	-2.566509	6.625778	1.331044
C	-1.668615	7.097934	2.277994
H	1.100822	-2.946051	0.302188
H	1.067829	-1.593511	-2.479685
H	2.789379	0.690158	-1.305671
H	3.855508	-0.411960	-0.436545
H	3.289000	-0.816861	-2.053331
H	2.127958	-0.268482	1.495862
H	1.016834	0.713389	0.542651
H	0.472256	-0.805669	1.243753
H	3.123422	-3.071432	-2.059254
H	-2.945363	-0.022781	-2.838108
H	-3.226456	-1.353026	-1.712422
H	-1.049343	1.694217	-1.351960
H	-4.479024	-0.444882	0.079562
H	-4.712834	1.192992	1.906449
H	-3.106380	3.035808	2.153546
H	0.477990	4.471167	2.304689
H	-3.073174	5.032206	-0.014796
H	0.136646	6.684076	3.358354
H	-3.421841	7.225597	1.049204
H	-1.822309	8.063446	2.740413

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	1.717603
Cl2	C13	1.720893
O3	C12	1.339480
O3	C14	1.423455
O4	C12	1.199523
O5	C21	1.365505
O5	C18	1.362556
C6	C7	1.506086
C6	C8	1.514609
C6	C10	1.510067
C6	C9	1.510197
C7	C11	1.468131
C7	H27	1.083866
C7	C8	1.507795
C8	C12	1.482107
C8	H28	1.085002
C9	H29	1.091002
C9	H30	1.091117
C9	H31	1.089340
C10	H34	1.087510
C10	H32	1.091224
C10	H33	1.091860
C11	C13	1.327445
C11	H35	1.083059
C14	C15	1.504821
C14	H36	1.090901
C14	H37	1.092309
C15	C16	1.388832
C15	C17	1.387925
C16	H38	1.083331
C16	C18	1.387277
C17	C19	1.385741
C17	H39	1.082397
C18	C20	1.390048
C19	H40	1.081868
C19	C20	1.385619
C20	H41	1.081870
C21	C23	1.389645
C21	C22	1.386313
C22	C24	1.386833
C22	H42	1.082047
C23	H43	1.082551
C23	C25	1.385689
C24	H44	1.081904
C24	C26	1.386419
C25	C26	1.387753
C25	H45	1.082039
C26	H46	1.081511

Total SCF energy

	Value	Units
Total Energy	-1958.42558698	Eh
Nuclear Repulsion	2457.50631702	Eh
Electronic Energy	-4415.93190400	Eh
One Electron Energy	-7568.23301312	Eh
Two Electron Energy	3152.30110912	Eh
Potential Energy	-3911.04316658	Eh
Kinetic Energy	1952.61757960	Eh
Virial Ratio	2.00297447
Dispersion correction	-0.023053604	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83930	16.42491	-0.41438
y	40.03005	-38.64495	1.38510
z	3.33105	-3.61220	-0.28115
μ [Debye]			3.74368

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42558698	Eh
Final Single Point Energy	-1958.44864059
Nuclear Repulsion	2457.50631702	Eh
Dispersion correction	-0.023053604	Eh

Report data

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