Permethrin_cis_CONF47_octanol

Title:	Permethrin_cis_CONF47_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411251
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_CONF47_octanol
Cl	-1.147225	-0.511073	-1.304108
Cl	-1.128753	0.796254	-3.878451
O	0.393809	1.910550	1.418197
O	0.034122	3.046547	-0.473298
O	2.324962	-2.976987	0.310329
C	-2.932407	3.183703	0.420490
C	-2.780194	1.898791	-0.317092
C	-1.813646	2.240655	0.817340
C	-4.063898	3.266806	1.417910
C	-2.658144	4.499968	-0.262294
C	-2.322132	1.858108	-1.721787
C	-0.392500	2.464868	0.495090
C	-1.633468	0.848662	-2.233968
C	1.803493	1.839347	1.147388
C	2.092403	0.692671	0.221171
C	2.067221	-0.603134	0.730647
C	2.335578	0.900261	-1.131206
C	2.268413	-1.682344	-0.118092
C	2.544969	-0.186454	-1.968582
C	2.504077	-1.477829	-1.472291
C	1.626779	-3.424528	1.395645
C	0.328012	-3.021376	1.682973
C	2.254775	-4.384692	2.178636
C	-0.332193	-3.583799	2.766285
C	1.577830	-4.947210	3.250395
C	0.284009	-4.546450	3.553702
H	-3.474334	1.105626	-0.052638
H	-1.976492	1.687384	1.734545
H	-3.839957	3.993485	2.201091
H	-4.986175	3.581151	0.925275
H	-4.256692	2.307313	1.899844
H	-1.881967	4.457135	-1.020933
H	-3.571732	4.853391	-0.744675
H	-2.363139	5.253721	0.469832
H	-2.575193	2.680168	-2.381089
H	2.175271	2.784558	0.750573
H	2.262448	1.678850	2.122065
H	1.902239	-0.755031	1.790941
H	2.365941	1.904926	-1.531366
H	2.734836	-0.027594	-3.022229
H	2.663735	-2.326627	-2.125553
H	-0.175244	-2.281603	1.074507
H	3.265236	-4.694095	1.941656
H	-1.343736	-3.268095	2.987078
H	2.071262	-5.698300	3.853823
H	-0.240943	-4.982395	4.393340

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	1.717542
Cl2	C13	1.720990
O3	C14	1.437225
O3	C12	1.333295
O4	C12	1.207531
O5	C18	1.364860
O5	C21	1.365893
C6	C8	1.516066
C6	C10	1.507968
C6	C9	1.510637
C6	C7	1.489361
C7	C8	1.529059
C7	H27	1.086682
C7	C11	1.478054
C8	C12	1.474372
C8	H28	1.083463
C9	H29	1.091597
C9	H30	1.091832
C9	H31	1.090897
C10	H34	1.091412
C10	H32	1.086195
C10	H33	1.091898
C11	C13	1.324979
C11	H35	1.083744
C14	H36	1.090461
C14	H37	1.089217
C14	C15	1.502069
C15	C16	1.392591
C15	C17	1.389659
C16	H38	1.083750
C16	C18	1.387635
C17	H39	1.081851
C17	C19	1.387801
C18	C20	1.389683
C19	H40	1.082339
C19	C20	1.384062
C20	H41	1.082913
C21	C22	1.389923
C21	C23	1.389017
C22	C24	1.387716
C22	H42	1.082017
C23	H43	1.083015
C23	C25	1.386848
C24	H44	1.082422
C24	C26	1.387958
C25	H45	1.082468
C25	C26	1.388012
C26	H46	1.081949

Solvation input


CPCM Dielectric	-0.02384548Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44430145	Eh
Nuclear Repulsion	2668.36483373	Eh
Electronic Energy	-4626.80913518	Eh
One Electron Energy	-7991.43822402	Eh
Two Electron Energy	3364.62908884	Eh
Potential Energy	-3911.02329269	Eh
Kinetic Energy	1952.57899124	Eh
Virial Ratio	2.00300388
Dispersion correction	-0.026954308	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.84228	5.76965	-1.07262
y	10.97277	-10.55967	0.41309
z	22.03527	-20.64515	1.39013
μ [Debye]			4.58484

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44430145	Eh
Final Single Point Energy	-1958.47125576
CPCM Dielectric	-0.02384548	Eh
Nuclear Repulsion	2668.36483373	Eh
Dispersion correction	-0.026954308	Eh

Report data

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