Permethrin_trans_CONF114_gas

Title:	Permethrin_trans_CONF114_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418049
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_CONF114_gas
Cl	2.854539	-4.746786	-3.125774
Cl	5.439820	-4.193653	-1.972672
O	0.236357	0.300745	-0.680051
O	-0.726956	-1.556323	-1.482070
O	-2.968750	3.420255	2.486066
C	1.076068	-2.982236	0.621910
C	1.734747	-3.043764	-0.724397
C	1.266689	-1.708705	-0.173022
C	1.912977	-3.111753	1.873070
C	-0.289016	-3.610367	0.767512
C	3.173154	-3.281383	-0.888503
C	0.144749	-1.018582	-0.850645
C	3.736033	-3.980659	-1.866455
C	-0.783110	1.123977	-1.256250
C	-1.947584	1.294887	-0.322602
C	-1.912817	2.303324	0.632871
C	-3.047757	0.445730	-0.386946
C	-2.976614	2.468552	1.509783
C	-4.098868	0.610847	0.501110
C	-4.073446	1.621985	1.448329
C	-2.532210	4.681943	2.205881
C	-2.837383	5.326701	1.012806
C	-1.808039	5.335743	3.192711
C	-2.405674	6.629217	0.815588
C	-1.391069	6.641128	2.984917
C	-1.681598	7.292554	1.795549
H	1.105444	-3.439291	-1.513306
H	2.037255	-1.044956	0.202668
H	2.122782	-4.161305	2.086665
H	2.867326	-2.589639	1.811583
H	1.375894	-2.698523	2.728238
H	-0.177403	-4.649865	1.081798
H	-0.872929	-3.093754	1.532227
H	-0.862775	-3.600007	-0.155149
H	3.849096	-2.848320	-0.161634
H	-0.295867	2.081645	-1.437866
H	-1.105950	0.717875	-2.215646
H	-1.054777	2.963033	0.691565
H	-3.076075	-0.344299	-1.124538
H	-4.954747	-0.049013	0.450925
H	-4.894715	1.760316	2.139134
H	-3.412506	4.822369	0.247039
H	-1.581787	4.820850	4.117034
H	-2.646773	7.130609	-0.112511
H	-0.828452	7.147831	3.757783
H	-1.350043	8.309214	1.634319

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	1.717518
Cl2	C13	1.720331
O3	C12	1.333461
O3	C14	1.431443
O4	C12	1.203218
O5	C21	1.364158
O5	C18	1.363425
C6	C7	1.500062
C6	C9	1.510825
C6	C10	1.509703
C6	C8	1.513319
C7	C11	1.467109
C7	H27	1.083901
C7	C8	1.518379
C8	H28	1.084194
C8	C12	1.481281
C9	H29	1.091421
C9	H31	1.091114
C9	H30	1.089571
C10	H34	1.086559
C10	H32	1.091691
C10	H33	1.092077
C11	H35	1.082950
C11	C13	1.327483
C14	H36	1.089733
C14	C15	1.502301
C14	H37	1.090681
C15	C17	1.391254
C15	C16	1.389634
C16	H38	1.083925
C16	C18	1.388502
C17	C19	1.385908
C17	H39	1.081198
C18	C20	1.386900
C19	C20	1.385738
C19	H40	1.081879
C20	H41	1.082049
C21	C23	1.387700
C21	C22	1.390062
C22	H42	1.082366
C22	C24	1.386296
C23	C25	1.386028
C23	H43	1.081979
C24	C26	1.387309
C24	H44	1.082077
C25	C26	1.386852
C25	H45	1.081946
C26	H46	1.081444

Total SCF energy

	Value	Units
Total Energy	-1958.42678889	Eh
Nuclear Repulsion	2398.33134668	Eh
Electronic Energy	-4356.75813557	Eh
One Electron Energy	-7449.75479818	Eh
Two Electron Energy	3092.99666261	Eh
Potential Energy	-3911.04416930	Eh
Kinetic Energy	1952.61738040	Eh
Virial Ratio	2.00297519
Dispersion correction	-0.021306476	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-24.08016	23.98533	-0.09484
y	22.33664	-21.57399	0.76266
z	21.83277	-21.19193	0.64084
μ [Debye]			2.54347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42678889	Eh
Final Single Point Energy	-1958.44809537
Nuclear Repulsion	2398.33134668	Eh
Dispersion correction	-0.021306476	Eh

Report data

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