Permethrin_trans_CONF71_water

Title:	Permethrin_trans_CONF71_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417705
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_CONF71_water
Cl	3.014271	0.032553	-2.059695
Cl	4.657949	0.639190	0.233887
O	-1.466568	-1.958521	-0.431539
O	-1.828155	-2.258764	1.751148
O	-2.405329	2.911184	0.663486
C	1.269779	-3.241627	0.185756
C	1.377761	-1.764159	-0.072469
C	0.401395	-2.275449	0.967442
C	2.354011	-3.937284	0.973442
C	0.688397	-4.112550	-0.901492
C	2.542473	-0.994552	0.386697
C	-1.063595	-2.169477	0.817139
C	3.292221	-0.213271	-0.379252
C	-2.860599	-1.837550	-0.687587
C	-3.405860	-0.468957	-0.376131
C	-2.586684	0.583082	0.013928
C	-4.773378	-0.262080	-0.528492
C	-3.141350	1.837241	0.244590
C	-5.312089	0.993668	-0.295728
C	-4.503749	2.052178	0.089081
C	-1.032376	2.888887	0.566856
C	-0.403442	2.772416	-0.665887
C	-0.297511	3.045881	1.731052
C	0.981848	2.805779	-0.722950
C	1.088709	3.091484	1.658620
C	1.731854	2.965386	0.435817
H	0.940525	-1.435339	-1.007738
H	0.704280	-2.146168	2.000634
H	3.201063	-4.172382	0.326753
H	2.723823	-3.342697	1.807649
H	1.977861	-4.876571	1.381665
H	1.499657	-4.531654	-1.498995
H	0.132172	-4.948146	-0.472913
H	0.029567	-3.578865	-1.581907
H	2.824967	-1.074251	1.429671
H	-2.966401	-2.040089	-1.753291
H	-3.422891	-2.606680	-0.154455
H	-1.521375	0.437837	0.132280
H	-5.414573	-1.080324	-0.832600
H	-6.375087	1.154963	-0.417661
H	-4.924018	3.032930	0.271260
H	-0.985811	2.656862	-1.571605
H	-0.803872	3.139350	2.683342
H	1.475995	2.713708	-1.680585
H	1.664456	3.220118	2.565758
H	2.811517	2.997504	0.383612

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	1.720923
Cl2	C13	1.722743
O3	C12	1.328942
O3	C14	1.422504
O4	C12	1.210329
O5	C18	1.367682
O5	C21	1.376530
C6	C7	1.503746
C6	C10	1.509510
C6	C8	1.516121
C6	C9	1.509949
C7	H27	1.083525
C7	C8	1.515296
C7	C11	1.469586
C8	H28	1.084407
C8	C12	1.476488
C9	H29	1.091318
C9	H31	1.091052
C9	H30	1.089126
C10	H33	1.091461
C10	H32	1.091238
C10	H34	1.087125
C11	H35	1.083490
C11	C13	1.326348
C14	H36	1.089927
C14	C15	1.505776
C14	H37	1.091771
C15	C16	1.389238
C15	C17	1.391444
C16	C18	1.390602
C16	H38	1.081659
C17	H39	1.083114
C17	C19	1.386107
C18	C20	1.387988
C19	C20	1.386339
C19	H40	1.082058
C20	H41	1.082446
C21	C23	1.385650
C21	C22	1.388805
C22	H42	1.082973
C22	C24	1.386866
C23	H43	1.082587
C23	C25	1.388860
C24	H44	1.081537
C24	C26	1.389505
C25	C26	1.387366
C25	H45	1.082095
C26	H46	1.081401

Solvation input


CPCM Dielectric	-0.03255310Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43437808	Eh
Nuclear Repulsion	2644.85559922	Eh
Electronic Energy	-4603.28997730	Eh
One Electron Energy	-7943.34115733	Eh
Two Electron Energy	3340.05118003	Eh
Potential Energy	-3910.98957131	Eh
Kinetic Energy	1952.55519323	Eh
Virial Ratio	2.00301102
Dispersion correction	-0.026566905	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.83931	17.29154	0.45223
y	-16.68835	15.42490	-1.26345
z	3.94013	-4.85162	-0.91148
μ [Debye]			4.12337

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43437808	Eh
Final Single Point Energy	-1958.46094498
CPCM Dielectric	-0.0325531	Eh
Nuclear Repulsion	2644.85559922	Eh
Dispersion correction	-0.026566905	Eh

Report data

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