Permethrin_cis_CONF4_gas

Title:	Permethrin_cis_CONF4_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411306
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_CONF4_gas
Cl	-3.970164	-0.938971	1.383506
Cl	-3.575848	-1.688638	-1.370712
O	1.362911	2.592987	0.080882
O	-0.008588	1.813693	-1.511492
O	3.059682	-2.333567	0.200632
C	-2.208248	2.956480	0.429535
C	-2.106613	1.484807	0.710218
C	-0.847744	2.340820	0.674282
C	-2.738660	3.823415	1.546657
C	-2.611374	3.446371	-0.938962
C	-2.419239	0.478022	-0.313050
C	0.174853	2.207246	-0.387908
C	-3.212705	-0.566954	-0.119274
C	2.519250	2.455134	-0.749279
C	3.347338	1.288274	-0.292670
C	2.793608	0.011853	-0.284722
C	4.657100	1.473597	0.125181
C	3.543055	-1.063419	0.168332
C	5.412158	0.385130	0.541459
C	4.860400	-0.881968	0.576701
C	1.715096	-2.539844	0.357344
C	1.071466	-3.355791	-0.558550
C	1.020331	-1.990060	1.427888
C	-0.278988	-3.630223	-0.396813
C	-0.330538	-2.263246	1.571100
C	-0.984172	-3.085576	0.664467
H	-2.384116	1.194122	1.716767
H	-0.421641	2.547981	1.648714
H	-2.361546	4.843803	1.459475
H	-3.828512	3.865745	1.513168
H	-2.452715	3.446702	2.529427
H	-3.699524	3.451981	-1.018153
H	-2.264327	4.470064	-1.088820
H	-2.221921	2.847005	-1.756230
H	-1.992181	0.584835	-1.299999
H	2.227937	2.348078	-1.794929
H	3.080460	3.384132	-0.645055
H	1.783186	-0.146226	-0.641207
H	5.090572	2.465846	0.129823
H	6.435211	0.529630	0.862438
H	5.435632	-1.732305	0.918131
H	1.629040	-3.771573	-1.387396
H	1.530489	-1.355303	2.141287
H	-0.782809	-4.266155	-1.112288
H	-0.877737	-1.832635	2.399390
H	-2.037282	-3.297626	0.784794

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	1.723511
Cl2	C13	1.719344
O3	C12	1.334182
O3	C14	1.430137
O4	C12	1.204564
O5	C21	1.369314
O5	C18	1.359400
C6	C7	1.501644
C6	C8	1.513245
C6	C10	1.508406
C6	C9	1.510257
C7	C8	1.522761
C7	H27	1.083811
C7	C11	1.469159
C8	H28	1.083511
C8	C12	1.480471
C9	H31	1.090648
C9	H30	1.091188
C9	H29	1.091333
C10	H33	1.091259
C10	H32	1.091042
C10	H34	1.085744
C11	H35	1.080674
C11	C13	1.326315
C14	C15	1.501927
C14	H36	1.090737
C14	H37	1.090347
C15	C17	1.387235
C15	C16	1.391377
C16	H38	1.083062
C16	C18	1.386773
C17	C19	1.388582
C17	H39	1.082810
C18	C20	1.391074
C19	H40	1.081917
C19	C20	1.382467
C20	H41	1.081915
C21	C23	1.389613
C21	C22	1.385240
C22	C24	1.387515
C22	H42	1.082012
C23	H43	1.082643
C23	C25	1.385636
C24	C26	1.385727
C24	H44	1.081735
C25	C26	1.387605
C25	H45	1.082089
C26	H46	1.080965

Total SCF energy

	Value	Units
Total Energy	-1958.42496802	Eh
Nuclear Repulsion	2647.69123805	Eh
Electronic Energy	-4606.11620607	Eh
One Electron Energy	-7948.68891156	Eh
Two Electron Energy	3342.57270549	Eh
Potential Energy	-3911.04112117	Eh
Kinetic Energy	1952.61615315	Eh
Virial Ratio	2.00297489
Dispersion correction	-0.026700782	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.38016	-13.15183	0.22832
y	22.11194	-20.97508	1.13685
z	3.21038	-2.68351	0.52687
μ [Debye]			3.23734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42496802	Eh
Final Single Point Energy	-1958.45166881
Nuclear Repulsion	2647.69123805	Eh
Dispersion correction	-0.026700782	Eh

Report data

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