Permethrin_trans_CONF265_gas

Title:	Permethrin_trans_CONF265_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411170
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_CONF265_gas
Cl	1.480935	-0.285128	-0.431847
Cl	4.354393	-0.606348	-0.460442
O	-1.507167	-2.442077	0.943468
O	-1.600343	-3.001565	-1.222047
O	-0.659147	2.665697	1.396455
C	1.013181	-4.622551	-0.608733
C	1.347239	-3.268424	-1.135138
C	0.395248	-3.397050	0.035186
C	2.037083	-5.338912	0.239901
C	0.187668	-5.552350	-1.463707
C	2.666904	-2.630169	-0.939475
C	-0.999591	-2.954722	-0.180764
C	2.812557	-1.343407	-0.648916
C	-2.708354	-1.675992	0.826245
C	-2.391532	-0.315001	0.274612
C	-1.725353	0.603984	1.077622
C	-2.696414	0.015895	-1.039002
C	-1.356482	1.838961	0.567902
C	-2.325549	1.254230	-1.541059
C	-1.649215	2.168767	-0.751270
C	-0.812489	4.018326	1.300476
C	0.333824	4.797070	1.356767
C	-2.065120	4.612783	1.205494
C	0.224341	6.178861	1.321064
C	-2.158960	5.994652	1.158734
C	-1.018992	6.783731	1.215565
H	0.852862	-3.004637	-2.067029
H	0.799296	-3.136599	1.006480
H	2.610763	-4.657456	0.868736
H	1.550256	-6.061251	0.896590
H	2.742560	-5.887184	-0.387484
H	-0.525328	-5.026289	-2.092654
H	0.844767	-6.134268	-2.112416
H	-0.368275	-6.256539	-0.842374
H	3.564387	-3.223886	-1.068520
H	-3.447858	-2.192853	0.212876
H	-3.094752	-1.607781	1.842904
H	-1.477039	0.362063	2.104333
H	-3.199450	-0.701053	-1.673184
H	-2.550455	1.507564	-2.568552
H	-1.350837	3.125212	-1.160173
H	1.300425	4.316861	1.433115
H	-2.959311	4.003788	1.170535
H	1.120043	6.783883	1.368188
H	-3.134407	6.456721	1.083438
H	-1.100512	7.861571	1.181467

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	1.714728
Cl2	C13	1.719313
O3	C14	1.429503
O3	C12	1.335790
O4	C12	1.203066
O5	C21	1.364672
O5	C18	1.362449
C6	C9	1.510539
C6	C8	1.516023
C6	C10	1.508966
C6	C7	1.490757
C7	C8	1.514097
C7	C11	1.478908
C7	H27	1.087388
C8	H28	1.083744
C8	C12	1.479143
C9	H29	1.090378
C9	H31	1.091747
C9	H30	1.090878
C10	H33	1.091435
C10	H32	1.086590
C10	H34	1.091334
C11	H35	1.083803
C11	C13	1.327176
C14	C15	1.502322
C14	H37	1.089748
C14	H36	1.090978
C15	C16	1.390379
C15	C17	1.388534
C16	H38	1.083661
C16	C18	1.386019
C17	C19	1.386750
C17	H39	1.081317
C18	C20	1.390928
C19	C20	1.384764
C19	H40	1.081898
C20	H41	1.082136
C21	C23	1.389779
C21	C22	1.386955
C22	C24	1.386581
C22	H42	1.082011
C23	C25	1.385841
C23	H43	1.082439
C24	H44	1.081922
C24	C26	1.386678
C25	C26	1.387589
C25	H45	1.081977
C26	H46	1.081456

Total SCF energy

	Value	Units
Total Energy	-1958.42376191	Eh
Nuclear Repulsion	2577.36568525	Eh
Electronic Energy	-4535.78944716	Eh
One Electron Energy	-7808.43244545	Eh
Two Electron Energy	3272.64299829	Eh
Potential Energy	-3911.05513016	Eh
Kinetic Energy	1952.63136825	Eh
Virial Ratio	2.00296646
Dispersion correction	-0.024661037	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-15.55399	15.46529	-0.08870
y	-11.33846	11.14461	-0.19385
z	-0.06414	0.18472	0.12058
μ [Debye]			0.62253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42376191	Eh
Final Single Point Energy	-1958.44842295
Nuclear Repulsion	2577.36568525	Eh
Dispersion correction	-0.024661037	Eh

Report data

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