Permethrin_trans_CONF120_gas

Title:	Permethrin_trans_CONF120_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418045
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_CONF120_gas
Cl	2.102874	-6.023222	-2.117164
Cl	4.658273	-5.064160	-3.054153
O	-0.031689	-0.054445	-1.369907
O	-0.910308	-1.999909	-0.691515
O	-1.248899	4.307159	1.506276
C	1.941873	-2.434335	0.502289
C	1.838369	-3.165638	-0.805376
C	1.462728	-1.699263	-0.731496
C	3.299494	-2.032335	1.028124
C	0.979816	-2.815277	1.601245
C	3.026146	-3.551370	-1.577397
C	0.046511	-1.305394	-0.913152
C	3.225370	-4.724347	-2.165479
C	-1.332353	0.522261	-1.518644
C	-1.780531	1.166844	-0.238127
C	-1.357874	2.457402	0.060835
C	-2.594614	0.488562	0.661227
C	-1.737760	3.060110	1.248910
C	-2.969927	1.099488	1.849025
C	-2.545204	2.381941	2.154221
C	-2.078169	5.278767	1.983965
C	-3.407373	5.386869	1.593117
C	-1.523797	6.209546	2.851977
C	-4.176747	6.430406	2.084103
C	-2.303026	7.252130	3.327038
C	-3.633567	7.365801	2.951951
H	0.993625	-3.841108	-0.877578
H	2.174973	-0.997425	-1.150935
H	3.975827	-1.679648	0.250651
H	3.196697	-1.226612	1.756143
H	3.780954	-2.874258	1.527885
H	0.772884	-1.959587	2.246363
H	0.031258	-3.188646	1.226387
H	1.426922	-3.595277	2.219238
H	3.818669	-2.821852	-1.690804
H	-1.219655	1.267865	-2.305345
H	-2.049889	-0.226016	-1.856920
H	-0.727500	3.004766	-0.629809
H	-2.924208	-0.517039	0.438201
H	-3.598078	0.568314	2.551612
H	-2.838659	2.849643	3.085252
H	-3.840697	4.669072	0.908856
H	-0.486396	6.113589	3.143901
H	-5.210813	6.512805	1.776752
H	-1.865618	7.976528	4.001269
H	-4.240145	8.177784	3.328948

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	1.717384
Cl2	C13	1.720007
O3	C12	1.334022
O3	C14	1.430538
O4	C12	1.202903
O5	C18	1.363948
O5	C21	1.363781
C6	C9	1.510378
C6	C8	1.513980
C6	C7	1.501834
C6	C10	1.509429
C7	H27	1.084004
C7	C11	1.468203
C7	C8	1.515526
C8	C12	1.481149
C8	H28	1.084342
C9	H29	1.089164
C9	H30	1.090765
C9	H31	1.091054
C10	H34	1.090972
C10	H33	1.086133
C10	H32	1.091423
C11	C13	1.327180
C11	H35	1.083121
C14	H36	1.089736
C14	C15	1.502023
C14	H37	1.090508
C15	C16	1.390524
C15	C17	1.389833
C16	C18	1.385313
C16	H38	1.083498
C17	H39	1.081483
C17	C19	1.387427
C18	C20	1.389772
C19	H40	1.081826
C19	C20	1.384998
C20	H41	1.082442
C21	C22	1.389688
C21	C23	1.388208
C22	C24	1.386352
C22	H42	1.082227
C23	C25	1.385591
C23	H43	1.081956
C24	C26	1.386783
C24	H44	1.081918
C25	H45	1.081973
C25	C26	1.387066
C26	H46	1.081379

Total SCF energy

	Value	Units
Total Energy	-1958.42678256	Eh
Nuclear Repulsion	2378.73871887	Eh
Electronic Energy	-4337.16550143	Eh
One Electron Energy	-7410.56496485	Eh
Two Electron Energy	3073.39946343	Eh
Potential Energy	-3911.05136124	Eh
Kinetic Energy	1952.62457869	Eh
Virial Ratio	2.00297149
Dispersion correction	-0.021292715	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-17.72625	17.53599	-0.19026
y	32.41025	-31.41177	0.99848
z	24.84821	-24.25667	0.59154
μ [Debye]			2.98927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42678256	Eh
Final Single Point Energy	-1958.44807527
Nuclear Repulsion	2378.73871887	Eh
Dispersion correction	-0.021292715	Eh

Report data

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