Permethrin_trans_CONF131_gas

Title:	Permethrin_trans_CONF131_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461144
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_CONF131_gas
Cl	3.798888	-4.642326	0.864570
Cl	3.934902	-6.005700	-1.674132
O	-1.580389	-1.528309	-0.673962
O	-0.144393	-1.401891	1.043330
O	-1.257576	3.441726	1.377160
C	1.909161	-1.235618	-1.317547
C	1.960608	-2.586298	-0.661781
C	0.632711	-2.029460	-1.126515
C	2.382002	-1.075254	-2.743076
C	2.203987	-0.025838	-0.463872
C	2.527959	-3.758087	-1.340131
C	-0.372501	-1.624884	-0.116772
C	3.311767	-4.672633	-0.781886
C	-2.657763	-1.033461	0.127948
C	-2.779324	0.458503	-0.004882
C	-1.999637	1.302771	0.778055
C	-3.663749	1.003461	-0.929306
C	-2.094727	2.678520	0.621638
C	-3.761063	2.378676	-1.069825
C	-2.978331	3.225573	-0.302053
C	-1.649848	4.691342	1.765411
C	-0.807141	5.756158	1.487708
C	-2.832167	4.889501	2.467173
C	-1.147360	7.028237	1.924184
C	-3.163879	6.165938	2.891570
C	-2.325846	7.239388	2.622882
H	2.101132	-2.558109	0.412662
H	0.212795	-2.446609	-2.035304
H	2.087928	-1.901047	-3.390067
H	1.966224	-0.164148	-3.175820
H	3.469760	-0.996036	-2.780409
H	3.272761	0.192259	-0.500390
H	1.673447	0.851536	-0.839162
H	1.929694	-0.162320	0.578851
H	2.297043	-3.903484	-2.388189
H	-3.549999	-1.522824	-0.262029
H	-2.531148	-1.332893	1.168855
H	-1.311136	0.897518	1.508276
H	-4.276974	0.352529	-1.540017
H	-4.449540	2.801175	-1.789719
H	-3.054608	4.297982	-0.425509
H	0.110161	5.582187	0.940776
H	-3.482878	4.052174	2.685197
H	-0.486940	7.858165	1.710464
H	-4.082016	6.320005	3.443009
H	-2.588551	8.232644	2.960607

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	1.717272
Cl2	C13	1.720892
O3	C14	1.431317
O3	C12	1.333709
O4	C12	1.203161
O5	C21	1.366073
O5	C18	1.361660
C6	C9	1.510440
C6	C10	1.509719
C6	C8	1.515257
C6	C7	1.502336
C7	C8	1.513062
C7	H27	1.083960
C7	C11	1.468038
C8	C12	1.481119
C8	H28	1.084546
C9	H30	1.090987
C9	H31	1.091278
C9	H29	1.089500
C10	H32	1.091411
C10	H34	1.086800
C10	H33	1.091834
C11	H35	1.083000
C11	C13	1.327549
C14	C15	1.502790
C14	H37	1.090495
C14	H36	1.089790
C15	C16	1.390572
C15	C17	1.390592
C16	C18	1.387874
C16	H38	1.082352
C17	C19	1.385796
C17	H39	1.082924
C18	C20	1.390406
C19	H40	1.082014
C19	C20	1.385416
C20	H41	1.082183
C21	C22	1.386040
C21	C23	1.389106
C22	H42	1.082055
C22	C24	1.387244
C23	C25	1.385438
C23	H43	1.082624
C24	C26	1.386215
C24	H44	1.081948
C25	C26	1.388088
C25	H45	1.082034
C26	H46	1.081494

Total SCF energy

	Value	Units
Total Energy	-1958.42664365	Eh
Nuclear Repulsion	2412.60326099	Eh
Electronic Energy	-4371.02990464	Eh
One Electron Energy	-7478.43769059	Eh
Two Electron Energy	3107.40778595	Eh
Potential Energy	-3911.04051296	Eh
Kinetic Energy	1952.61386931	Eh
Virial Ratio	2.00297692
Dispersion correction	-0.021661069	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.77932	19.87225	-0.90707
y	38.99220	-37.91212	1.08007
z	-4.08495	3.25065	-0.83430
μ [Debye]			4.16529

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42664365	Eh
Final Single Point Energy	-1958.44830472
Nuclear Repulsion	2412.60326099	Eh
Dispersion correction	-0.021661069	Eh

Report data

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