Permethrin_cis_CONF216_gas

Title:	Permethrin_cis_CONF216_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418150
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_CONF216_gas
Cl	-4.810854	0.286946	-0.431664
Cl	-3.491236	-0.050413	-2.972392
O	1.103033	2.597599	0.924954
O	0.264086	2.715436	-1.142224
O	3.198800	-2.180625	1.732994
C	-2.287761	3.775604	0.309665
C	-2.490520	2.292999	0.200341
C	-1.186941	2.844224	0.767577
C	-3.038983	4.477483	1.416663
C	-2.142154	4.623125	-0.929717
C	-2.547637	1.600813	-1.094287
C	0.101734	2.711466	0.051198
C	-3.491597	0.735546	-1.442764
C	2.418335	2.400290	0.396995
C	2.652007	0.965834	0.020195
C	2.794277	0.013377	1.022554
C	2.706325	0.573444	-1.310968
C	3.007450	-1.316691	0.697361
C	2.923125	-0.759040	-1.628299
C	3.077735	-1.711188	-0.634296
C	2.757990	-3.469171	1.640397
C	1.488427	-3.781396	1.169010
C	3.607251	-4.468025	2.092448
C	1.077741	-5.104777	1.152268
C	3.179254	-5.786671	2.079425
C	1.917308	-6.112098	1.606106
H	-3.131303	1.863387	0.961789
H	-1.089416	2.740120	1.841660
H	-2.523984	5.392270	1.714893
H	-4.041668	4.751227	1.084469
H	-3.144068	3.851714	2.303710
H	-1.611921	5.547025	-0.693719
H	-1.607588	4.136433	-1.739077
H	-3.132102	4.895640	-1.298619
H	-1.772709	1.794373	-1.822934
H	2.596840	3.062498	-0.451419
H	3.084032	2.698425	1.206828
H	2.749187	0.299519	2.066813
H	2.570982	1.305579	-2.095433
H	2.973309	-1.064179	-2.665214
H	3.255487	-2.746298	-0.895073
H	0.823937	-3.000416	0.822427
H	4.592318	-4.206707	2.455908
H	0.088494	-5.346927	0.786891
H	3.842189	-6.564124	2.435284
H	1.588567	-7.142197	1.593209

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	1.721628
Cl2	C13	1.719736
O3	C14	1.430976
O3	C12	1.333797
O4	C12	1.204421
O5	C18	1.362179
O5	C21	1.365005
C6	C8	1.512930
C6	C10	1.508496
C6	C9	1.510766
C6	C7	1.500393
C7	H27	1.083961
C7	C11	1.469165
C7	C8	1.524770
C8	H28	1.083514
C8	C12	1.480374
C9	H29	1.091330
C9	H30	1.091176
C9	H31	1.090634
C10	H32	1.091070
C10	H33	1.085216
C10	H34	1.091032
C11	H35	1.081159
C11	C13	1.327096
C14	C15	1.501414
C14	H37	1.089893
C14	H36	1.090958
C15	C16	1.390014
C15	C17	1.388854
C16	C18	1.385740
C16	H38	1.083691
C17	C19	1.386800
C17	H39	1.081538
C18	C20	1.390640
C19	H40	1.082045
C19	C20	1.385111
C20	H41	1.082152
C21	C23	1.386832
C21	C22	1.389777
C22	H42	1.082403
C22	C24	1.385742
C23	H43	1.082011
C23	C25	1.386426
C24	H44	1.082010
C24	C26	1.387637
C25	H45	1.081920
C25	C26	1.386521
C26	H46	1.081361

Total SCF energy

	Value	Units
Total Energy	-1958.42575153	Eh
Nuclear Repulsion	2475.08331294	Eh
Electronic Energy	-4433.50906448	Eh
One Electron Energy	-7603.54628223	Eh
Two Electron Energy	3170.03721775	Eh
Potential Energy	-3911.04933508	Eh
Kinetic Energy	1952.62358354	Eh
Virial Ratio	2.00297147
Dispersion correction	-0.021690618	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	17.63004	-17.30133	0.32871
y	11.03721	-10.66479	0.37242
z	11.63815	-11.06825	0.56990
μ [Debye]			1.92159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42575153	Eh
Final Single Point Energy	-1958.44744215
Nuclear Repulsion	2475.08331294	Eh
Dispersion correction	-0.021690618	Eh

Report data

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