Permethrin_trans_CONF87_gas

Title:	Permethrin_trans_CONF87_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461266
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_CONF87_gas
Cl	2.662396	-5.224420	0.570749
Cl	4.500372	-5.232263	-1.653138
O	-1.337421	-0.904595	-1.969521
O	-1.145633	-2.108237	-0.093228
O	-1.056095	3.318600	0.633332
C	1.799797	-0.940506	-0.467249
C	1.740127	-2.440788	-0.565634
C	0.798767	-1.601613	-1.393543
C	2.926639	-0.186638	-1.132743
C	1.348335	-0.302242	0.824717
C	2.794545	-3.220345	-1.224135
C	-0.644099	-1.598257	-1.056372
C	3.249263	-4.398933	-0.816491
C	-2.694480	-0.624181	-1.648036
C	-2.806774	0.369818	-0.523651
C	-1.923821	1.439992	-0.453791
C	-3.799908	0.240488	0.437010
C	-2.016993	2.353415	0.584549
C	-3.902037	1.173581	1.457581
C	-3.010901	2.230097	1.548577
C	-1.351179	4.572429	1.082387
C	-2.510157	5.241605	0.707202
C	-0.409937	5.193704	1.890769
C	-2.719883	6.537018	1.154293
C	-0.627828	6.493377	2.321098
C	-1.784444	7.168806	1.961494
H	1.267666	-2.927117	0.279878
H	1.016541	-1.497981	-2.451406
H	3.193525	-0.585675	-2.110707
H	2.645406	0.857368	-1.278479
H	3.823033	-0.205393	-0.510833
H	2.193727	-0.231761	1.511342
H	0.976815	0.709666	0.651698
H	0.562124	-0.862178	1.325543
H	3.251470	-2.815452	-2.118915
H	-3.117132	-0.216132	-2.567169
H	-3.238752	-1.539764	-1.406225
H	-1.140960	1.565850	-1.192014
H	-4.480286	-0.600785	0.403608
H	-4.670258	1.063352	2.211376
H	-3.081940	2.935829	2.365958
H	-3.239354	4.760511	0.067596
H	0.487920	4.658487	2.171055
H	-3.621475	7.057876	0.860158
H	0.110104	6.976207	2.948281
H	-1.954100	8.180796	2.303375

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	1.717637
Cl2	C13	1.720375
O3	C12	1.340039
O3	C14	1.422531
O4	C12	1.199693
O5	C21	1.364116
O5	C18	1.362823
C6	C7	1.504688
C6	C8	1.515633
C6	C10	1.510091
C6	C9	1.510289
C7	H27	1.083802
C7	C11	1.467355
C7	C8	1.508578
C8	C12	1.481741
C8	H28	1.085007
C9	H29	1.089437
C9	H30	1.090999
C9	H31	1.091167
C10	H32	1.091379
C10	H33	1.091751
C10	H34	1.087420
C11	C13	1.327408
C11	H35	1.083213
C14	C15	1.504954
C14	H36	1.090846
C14	H37	1.092244
C15	C16	1.389158
C15	C17	1.387772
C16	H38	1.083367
C16	C18	1.386064
C17	C19	1.386599
C17	H39	1.082483
C18	C20	1.390112
C19	H40	1.081906
C19	C20	1.385146
C20	H41	1.082227
C21	C22	1.389889
C21	C23	1.387588
C22	H42	1.082717
C22	C24	1.386351
C23	C25	1.386293
C23	H43	1.082204
C24	C26	1.387723
C24	H44	1.081978
C25	H45	1.082140
C25	C26	1.386824
C26	H46	1.081568

Total SCF energy

	Value	Units
Total Energy	-1958.42550060	Eh
Nuclear Repulsion	2459.44399152	Eh
Electronic Energy	-4417.86949212	Eh
One Electron Energy	-7572.06605242	Eh
Two Electron Energy	3154.19656030	Eh
Potential Energy	-3911.04173488	Eh
Kinetic Energy	1952.61623428	Eh
Virial Ratio	2.00297512
Dispersion correction	-0.023070370	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.18743	17.68897	-0.49845
y	39.86774	-38.49642	1.37132
z	4.74108	-5.01606	-0.27498
μ [Debye]			3.77402

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4255006	Eh
Final Single Point Energy	-1958.44857097
Nuclear Repulsion	2459.44399152	Eh
Dispersion correction	-0.023070370	Eh

Report data

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