Permethrin_cis_CONF34_gas

Title:	Permethrin_cis_CONF34_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411311
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF34_gas
Cl	-5.326513	2.145041	-0.814776
Cl	-4.353557	3.860378	1.286567
O	1.172822	1.206440	-1.511833
O	0.213861	1.968401	0.364190
O	3.504060	-2.504349	1.077576
C	-1.803868	-0.359768	-0.293550
C	-2.454996	0.906207	-0.769326
C	-1.022689	0.596387	-1.174208
C	-2.240608	-1.643542	-0.957185
C	-1.452407	-0.541444	1.162435
C	-2.805997	2.004114	0.143407
C	0.146397	1.343978	-0.660941
C	-3.999574	2.582715	0.191671
C	2.427591	1.770773	-1.167931
C	3.384319	0.751232	-0.606175
C	2.947217	-0.445653	-0.056359
C	4.743025	1.047636	-0.615881
C	3.870239	-1.336952	0.478735
C	5.652763	0.155425	-0.073000
C	5.226015	-1.043533	0.472134
C	2.363680	-3.152299	0.702003
C	2.102273	-3.462068	-0.627452
C	1.493346	-3.557696	1.703309
C	0.964852	-4.187748	-0.944379
C	0.362611	-4.290287	1.373413
C	0.092269	-4.607027	0.050629
H	-3.154291	0.772233	-1.586921
H	-0.903357	0.275613	-2.202359
H	-2.498297	-1.496427	-2.006876
H	-1.446989	-2.390746	-0.906263
H	-3.118874	-2.052907	-0.454962
H	-0.665057	-1.290857	1.267676
H	-1.114229	0.366321	1.652944
H	-2.326982	-0.905332	1.703870
H	-2.055435	2.374236	0.827399
H	2.833476	2.184706	-2.092345
H	2.300470	2.592762	-0.460325
H	1.894689	-0.694429	-0.038993
H	5.092210	1.976781	-1.050077
H	6.709072	0.389081	-0.084281
H	5.929884	-1.749276	0.892499
H	2.785557	-3.147653	-1.405904
H	1.712473	-3.307653	2.733063
H	0.765844	-4.435470	-1.978814
H	-0.310661	-4.610858	2.157360
H	-0.788857	-5.180312	-0.204159

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	1.721993
Cl2	C13	1.719455
O3	C14	1.418163
O3	C12	1.340329
O4	C12	1.202227
O5	C18	1.362172
O5	C21	1.364317
C6	C9	1.509712
C6	C10	1.508782
C6	C7	1.501007
C6	C8	1.516585
C7	C11	1.470266
C7	C8	1.520336
C7	H27	1.084170
C8	H28	1.083619
C8	C12	1.479560
C9	H30	1.091209
C9	H29	1.090824
C9	H31	1.091402
C10	H32	1.092069
C10	H34	1.091076
C10	H33	1.085818
C11	H35	1.080823
C11	C13	1.327304
C14	C15	1.506772
C14	H36	1.091157
C14	H37	1.092031
C15	C16	1.387764
C15	C17	1.390695
C16	H38	1.081668
C16	C18	1.390219
C17	H39	1.083405
C17	C19	1.385057
C18	C20	1.387179
C19	H40	1.081902
C19	C20	1.384480
C20	H41	1.081763
C21	C23	1.387242
C21	C22	1.389871
C22	H42	1.082461
C22	C24	1.385922
C23	C25	1.387113
C23	H43	1.082096
C24	H44	1.082140
C24	C26	1.388250
C25	C26	1.386783
C25	H45	1.081958
C26	H46	1.081645

Total SCF energy

	Value	Units
Total Energy	-1958.42503157	Eh
Nuclear Repulsion	2553.57881690	Eh
Electronic Energy	-4512.00384847	Eh
One Electron Energy	-7760.08673100	Eh
Two Electron Energy	3248.08288254	Eh
Potential Energy	-3911.02318688	Eh
Kinetic Energy	1952.59815531	Eh
Virial Ratio	2.00298417
Dispersion correction	-0.025381722	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	24.52285	-23.92629	0.59656
y	-26.84856	25.92313	-0.92543
z	-3.35430	2.59908	-0.75522
μ [Debye]			3.39371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42503157	Eh
Final Single Point Energy	-1958.45041329
Nuclear Repulsion	2553.5788169	Eh
Dispersion correction	-0.025381722	Eh

Report data

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