Permethrin_trans_CONF29_gas

Title:	Permethrin_trans_CONF29_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411163
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_CONF29_gas
Cl	1.748254	0.692034	0.223086
Cl	4.176030	0.009275	1.632288
O	-1.817728	-2.555222	0.720787
O	-1.264180	-2.223853	-1.419918
O	-1.626759	2.471976	1.235566
C	1.342593	-3.767919	-0.708164
C	1.600979	-2.312518	-0.503822
C	0.389067	-2.961849	0.149782
C	2.181202	-4.778392	0.039402
C	0.944435	-4.243796	-2.084855
C	2.704216	-1.810589	0.336573
C	-0.955269	-2.545460	-0.305135
C	2.851116	-0.537490	0.683254
C	-3.138454	-2.108612	0.453199
C	-3.232976	-0.626663	0.210888
C	-2.352362	0.261292	0.817739
C	-4.243613	-0.132386	-0.602342
C	-2.493216	1.622104	0.606199
C	-4.385720	1.233529	-0.794495
C	-3.510179	2.122194	-0.194485
C	-0.712910	3.156261	0.494562
C	-0.402426	2.841522	-0.823142
C	-0.056803	4.198683	1.139775
C	0.568739	3.580514	-1.485853
C	0.909943	4.922034	0.464612
C	1.228290	4.620694	-0.852865
H	1.342027	-1.677888	-1.345968
H	0.465344	-3.139789	1.216125
H	1.663540	-5.737529	0.083112
H	3.134027	-4.941764	-0.468086
H	2.394349	-4.481702	1.066521
H	0.311594	-5.130518	-2.020099
H	0.408026	-3.492113	-2.656551
H	1.839907	-4.518693	-2.644987
H	3.455141	-2.506992	0.688905
H	-3.568204	-2.654169	-0.390586
H	-3.703449	-2.378755	1.346936
H	-1.546690	-0.088690	1.450830
H	-4.922174	-0.816783	-1.096622
H	-5.179338	1.608458	-1.426940
H	-3.607987	3.189219	-0.346801
H	-0.897965	2.026002	-1.333287
H	-0.307246	4.428669	2.167081
H	0.810656	3.327757	-2.509757
H	1.417501	5.730824	0.973624
H	1.984331	5.189089	-1.376707

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	1.714581
Cl2	C13	1.719016
O3	C12	1.340316
O3	C14	1.419641
O4	C12	1.200666
O5	C21	1.361048
O5	C18	1.367162
C6	C8	1.514936
C6	C7	1.492217
C6	C10	1.510055
C6	C9	1.511018
C7	C8	1.522353
C7	C11	1.474899
C7	H27	1.085827
C8	H28	1.083775
C8	C12	1.479043
C9	H30	1.091838
C9	H31	1.090151
C9	H29	1.090793
C10	H33	1.086093
C10	H34	1.091415
C10	H32	1.091310
C11	C13	1.327610
C11	H35	1.083053
C14	C15	1.504600
C14	H37	1.091312
C14	H36	1.092836
C15	C16	1.390041
C15	C17	1.388179
C16	C18	1.384340
C16	H38	1.082774
C17	H39	1.083124
C17	C19	1.386665
C18	C20	1.387587
C19	C20	1.384308
C19	H40	1.081845
C20	H41	1.082270
C21	C23	1.390475
C21	C22	1.389894
C22	H42	1.082072
C22	C24	1.388689
C23	H43	1.082115
C23	C25	1.383358
C24	C26	1.384794
C24	H44	1.082030
C25	H45	1.082058
C25	C26	1.388487
C26	H46	1.081241

Total SCF energy

	Value	Units
Total Energy	-1958.42422708	Eh
Nuclear Repulsion	2642.16590805	Eh
Electronic Energy	-4600.59013514	Eh
One Electron Energy	-7937.98356677	Eh
Two Electron Energy	3337.39343163	Eh
Potential Energy	-3911.05224309	Eh
Kinetic Energy	1952.62801601	Eh
Virial Ratio	2.00296842
Dispersion correction	-0.025405830	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.28545	12.11044	-0.17501
y	-16.23655	15.33961	-0.89694
z	-11.81386	11.73757	-0.07629
μ [Debye]			2.33091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42422708	Eh
Final Single Point Energy	-1958.44963291
Nuclear Repulsion	2642.16590805	Eh
Dispersion correction	-0.025405830	Eh

Report data

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