Permethrin_trans_CONF498_gas

Title:	Permethrin_trans_CONF498_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417950
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_CONF498_gas
Cl	2.615782	-2.424507	-3.161386
Cl	5.142755	-3.482000	-2.246832
O	-0.417419	-0.090056	-1.296602
O	-1.144404	-2.195160	-1.061033
O	-3.294882	3.365060	1.716364
C	1.241966	-2.313157	0.972319
C	1.587636	-3.016903	-0.298862
C	1.062876	-1.605617	-0.360845
C	2.364034	-1.785726	1.834419
C	0.047598	-2.783437	1.765934
C	2.991338	-3.310342	-0.662499
C	-0.281396	-1.366077	-0.933329
C	3.511955	-3.098397	-1.863409
C	-1.694791	0.326869	-1.787577
C	-2.629951	0.645917	-0.655972
C	-2.507544	1.865062	0.000499
C	-3.595059	-0.265298	-0.243213
C	-3.339228	2.165291	1.070441
C	-4.430725	0.049680	0.817223
C	-4.303324	1.256951	1.483927
C	-2.098779	3.962453	1.984318
C	-2.058821	5.348069	1.917196
C	-0.971137	3.244568	2.364724
C	-0.886233	6.016405	2.231537
C	0.197603	3.926295	2.665904
C	0.249137	5.310732	2.600958
H	0.871123	-3.769189	-0.619714
H	1.785066	-0.823251	-0.563876
H	2.728592	-2.561471	2.511085
H	3.211949	-1.430319	1.247999
H	2.015026	-0.953468	2.447657
H	0.359738	-3.548493	2.479050
H	-0.389047	-1.960899	2.335113
H	-0.733947	-3.209050	1.142236
H	3.634892	-3.756468	0.087068
H	-1.486258	1.219015	-2.377597
H	-2.119116	-0.429091	-2.449569
H	-1.763140	2.581439	-0.327076
H	-3.684094	-1.219021	-0.744732
H	-5.184191	-0.657696	1.137173
H	-4.950114	1.506062	2.314632
H	-2.946889	5.892031	1.624008
H	-1.001544	2.164707	2.427976
H	-0.860989	7.096750	2.179867
H	1.074402	3.365294	2.961198
H	1.164625	5.834569	2.839952

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	1.715225
Cl2	C13	1.718625
O3	C12	1.333679
O3	C14	1.430581
O4	C12	1.203524
O5	C18	1.363315
O5	C21	1.363576
C6	C7	1.493535
C6	C10	1.509140
C6	C8	1.519872
C6	C9	1.510111
C7	C11	1.479432
C7	H27	1.087323
C7	C8	1.506965
C8	H28	1.083917
C8	C12	1.480603
C9	H31	1.091110
C9	H30	1.090487
C9	H29	1.092044
C10	H33	1.091418
C10	H32	1.091456
C10	H34	1.086719
C11	C13	1.325952
C11	H35	1.083993
C14	C15	1.502280
C14	H36	1.089740
C14	H37	1.090761
C15	C17	1.390006
C15	C16	1.390055
C16	H38	1.083808
C16	C18	1.388024
C17	C19	1.386389
C17	H39	1.081220
C18	C20	1.387636
C19	C20	1.385001
C19	H40	1.081878
C20	H41	1.081880
C21	C22	1.387816
C21	C23	1.389836
C22	C24	1.385802
C22	H42	1.081905
C23	H43	1.082139
C23	C25	1.386151
C24	H44	1.081874
C24	C26	1.386907
C25	H45	1.081988
C25	C26	1.386917
C26	H46	1.081500

Total SCF energy

	Value	Units
Total Energy	-1958.42498937	Eh
Nuclear Repulsion	2498.28496718	Eh
Electronic Energy	-4456.70995655	Eh
One Electron Energy	-7649.72359779	Eh
Two Electron Energy	3193.01364124	Eh
Potential Energy	-3911.05469263	Eh
Kinetic Energy	1952.62970327	Eh
Virial Ratio	2.00296794
Dispersion correction	-0.022991470	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.34403	18.58524	0.24121
y	13.43716	-13.12974	0.30742
z	26.71458	-26.03719	0.67739
μ [Debye]			1.98771

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42498937	Eh
Final Single Point Energy	-1958.44798084
Nuclear Repulsion	2498.28496718	Eh
Dispersion correction	-0.022991470	Eh

Report data

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