Permethrin_trans_CONF22_gas

Title:	Permethrin_trans_CONF22_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417997
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_CONF22_gas
Cl	4.105743	-3.052208	1.387919
Cl	5.024220	-4.039333	-1.163616
O	-1.737877	-1.388519	-1.124088
O	-0.836866	-1.466619	0.929324
O	-2.777478	3.491638	-0.219466
C	1.565648	-0.224014	-0.737952
C	1.861314	-1.624895	-0.278012
C	0.570008	-1.336520	-1.003951
C	2.282199	0.332615	-1.945025
C	1.286259	0.819292	0.315554
C	2.883535	-2.453220	-0.932496
C	-0.710695	-1.410762	-0.262994
C	3.868601	-3.091178	-0.312447
C	-3.055094	-1.423154	-0.602984
C	-3.653506	-0.054533	-0.405906
C	-2.889007	1.101062	-0.401661
C	-5.029901	0.037198	-0.212325
C	-3.497887	2.332611	-0.186237
C	-5.627642	1.268410	-0.011880
C	-4.864714	2.426762	0.011213
C	-1.636323	3.603180	0.518058
C	-1.472584	2.979926	1.749690
C	-0.638049	4.423613	0.008228
C	-0.303869	3.188780	2.465731
C	0.520968	4.628416	0.739885
C	0.696748	4.010502	1.969261
H	1.750674	-1.779338	0.789320
H	0.503877	-1.651324	-2.039897
H	3.265695	0.712094	-1.663515
H	2.427048	-0.401544	-2.736839
H	1.714835	1.161992	-2.369671
H	2.221175	1.289152	0.624348
H	0.642500	1.610957	-0.073694
H	0.813474	0.411616	1.205534
H	2.845116	-2.559737	-2.009723
H	-3.644966	-1.978562	-1.333591
H	-3.082327	-1.975931	0.339058
H	-1.821369	1.066490	-0.574831
H	-5.638382	-0.859448	-0.224845
H	-6.698031	1.330908	0.132850
H	-5.320217	3.394837	0.170849
H	-2.246347	2.339095	2.151833
H	-0.781931	4.902637	-0.951444
H	-0.180203	2.702340	3.424297
H	1.293794	5.272009	0.340506
H	1.603818	4.168884	2.536560

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	1.717265
Cl2	C13	1.720158
O3	C14	1.416972
O3	C12	1.340552
O4	C12	1.200276
O5	C18	1.365078
O5	C21	1.363311
C6	C9	1.510068
C6	C7	1.503805
C6	C8	1.516484
C6	C10	1.508781
C7	C11	1.469492
C7	H27	1.084109
C7	C8	1.509178
C8	H28	1.084739
C8	C12	1.481462
C9	H31	1.090914
C9	H29	1.091108
C9	H30	1.089468
C10	H32	1.090958
C10	H33	1.092096
C10	H34	1.087102
C11	C13	1.327330
C11	H35	1.083162
C14	C15	1.506672
C14	H36	1.090969
C14	H37	1.092587
C15	C16	1.385596
C15	C17	1.392965
C16	H38	1.082143
C16	C18	1.390631
C17	C19	1.383241
C17	H39	1.083688
C18	C20	1.384221
C19	H40	1.081936
C19	C20	1.387217
C20	H41	1.081728
C21	C22	1.390026
C21	C23	1.389096
C22	C24	1.386445
C22	H42	1.082170
C23	H43	1.082191
C23	C25	1.385852
C24	H44	1.082019
C24	C26	1.386703
C25	C26	1.387113
C25	H45	1.082116
C26	H46	1.081522

Total SCF energy

	Value	Units
Total Energy	-1958.42599816	Eh
Nuclear Repulsion	2543.15156210	Eh
Electronic Energy	-4501.57756026	Eh
One Electron Energy	-7739.27698337	Eh
Two Electron Energy	3237.69942311	Eh
Potential Energy	-3911.03201192	Eh
Kinetic Energy	1952.60601376	Eh
Virial Ratio	2.00298062
Dispersion correction	-0.025538216	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.57517	22.04891	-0.52626
y	26.97713	-26.61876	0.35837
z	-2.63021	2.05679	-0.57341
μ [Debye]			2.17793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42599816	Eh
Final Single Point Energy	-1958.45153638
Nuclear Repulsion	2543.1515621	Eh
Dispersion correction	-0.025538216	Eh

Report data

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