Permethrin_trans_CONF386_gas

Title:	Permethrin_trans_CONF386_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461214
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_CONF386_gas
Cl	2.698112	0.540294	-1.427689
Cl	5.129009	-0.613586	-0.388475
O	-1.310251	-1.790353	0.597877
O	-1.076047	-3.449608	2.075931
O	-2.654610	3.289032	-0.090311
C	0.788301	-3.390455	-0.997870
C	1.336671	-2.110120	-0.427098
C	0.637610	-3.100759	0.479427
C	1.731930	-4.511748	-1.364642
C	-0.391201	-3.293439	-1.935976
C	2.777756	-1.884388	-0.259027
C	-0.659664	-2.816583	1.143822
C	3.438951	-0.797482	-0.638111
C	-2.603148	-1.468681	1.118902
C	-3.118590	-0.331310	0.292364
C	-2.644532	0.953673	0.530999
C	-4.018470	-0.556067	-0.739488
C	-3.055244	2.004337	-0.277226
C	-4.441657	0.503453	-1.529332
C	-3.958227	1.780574	-1.310479
C	-1.445759	3.570861	0.481842
C	-1.418934	4.566702	1.446276
C	-0.272557	2.940957	0.083921
C	-0.208918	4.938175	2.012243
C	0.928220	3.312363	0.668128
C	0.966976	4.310208	1.631364
H	0.761324	-1.226824	-0.676316
H	1.276448	-3.699816	1.119164
H	2.173953	-4.335913	-2.346668
H	2.547291	-4.637548	-0.653282
H	1.192432	-5.459089	-1.407115
H	-0.034095	-3.223506	-2.964767
H	-1.015662	-4.186238	-1.864766
H	-1.018711	-2.426268	-1.748092
H	3.364576	-2.658464	0.220523
H	-3.262157	-2.337427	1.053964
H	-2.519899	-1.195636	2.173528
H	-1.951867	1.125684	1.345593
H	-4.388310	-1.556055	-0.927062
H	-5.147152	0.331955	-2.330985
H	-4.276670	2.610155	-1.927829
H	-2.341996	5.048297	1.740798
H	-0.290796	2.166537	-0.672421
H	-0.190179	5.719128	2.760741
H	1.839642	2.817394	0.360812
H	1.908702	4.597926	2.078081

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	1.721023
Cl2	C13	1.718264
O3	C12	1.332091
O3	C14	1.430567
O4	C12	1.201217
O5	C21	1.366787
O5	C18	1.358634
C6	C9	1.510714
C6	C7	1.505240
C6	C8	1.512957
C6	C10	1.510192
C7	H27	1.083211
C7	C11	1.468308
C7	C8	1.513882
C8	H28	1.084549
C8	C12	1.484957
C9	H30	1.089345
C9	H31	1.091017
C9	H29	1.091182
C10	H34	1.086763
C10	H33	1.091839
C10	H32	1.091250
C11	H35	1.083291
C11	C13	1.327497
C14	C15	1.497484
C14	H37	1.092575
C14	H36	1.092350
C15	C16	1.390273
C15	C17	1.387450
C16	H38	1.083022
C16	C18	1.387734
C17	H39	1.082563
C17	C19	1.387632
C18	C20	1.390345
C19	H40	1.081565
C19	C20	1.382982
C20	H41	1.082004
C21	C22	1.386561
C21	C23	1.389792
C22	H42	1.081998
C22	C24	1.386524
C23	H43	1.082641
C23	C25	1.386040
C24	C26	1.386412
C24	H44	1.081891
C25	C26	1.387451
C25	H45	1.081724
C26	H46	1.081289

Total SCF energy

	Value	Units
Total Energy	-1958.42416784	Eh
Nuclear Repulsion	2558.61397788	Eh
Electronic Energy	-4517.03814572	Eh
One Electron Energy	-7769.84993283	Eh
Two Electron Energy	3252.81178711	Eh
Potential Energy	-3911.04692330	Eh
Kinetic Energy	1952.62275546	Eh
Virial Ratio	2.00297109
Dispersion correction	-0.023669213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-21.15307	21.02916	-0.12391
y	-12.05499	11.83372	-0.22127
z	-0.96088	0.38704	-0.57383
μ [Debye]			1.59466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42416784	Eh
Final Single Point Energy	-1958.44783705
Nuclear Repulsion	2558.61397788	Eh
Dispersion correction	-0.023669213	Eh

Report data

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