Permethrin_trans_CONF172_gas

Title:	Permethrin_trans_CONF172_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411198
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_CONF172_gas
Cl	0.669617	-0.416118	1.403863
Cl	3.060337	-1.039556	2.904569
O	-1.900262	-2.604321	-0.597949
O	-0.705276	-1.676182	-2.248395
O	-1.994878	2.997800	-1.137349
C	1.529573	-3.694850	-1.338742
C	1.718830	-2.360001	-0.703287
C	0.370998	-3.044898	-0.609572
C	2.111166	-4.909607	-0.655112
C	1.537918	-3.791378	-2.844559
C	2.510428	-2.149250	0.527643
C	-0.768888	-2.372933	-1.270070
C	2.134114	-1.309380	1.483679
C	-3.013047	-1.754587	-0.888418
C	-2.813841	-0.419348	-0.228646
C	-2.498476	0.704071	-0.980750
C	-2.862758	-0.324647	1.158630
C	-2.249193	1.913980	-0.349740
C	-2.606094	0.885592	1.781659
C	-2.298633	2.012269	1.034499
C	-0.945134	3.815958	-0.836201
C	0.268629	3.326335	-0.368446
C	-1.115631	5.174210	-1.064435
C	1.309393	4.210711	-0.130690
C	-0.063108	6.044853	-0.828999
C	1.152311	5.569952	-0.359034
H	1.728966	-1.520621	-1.394624
H	0.129652	-3.486946	0.350227
H	3.154356	-5.052543	-0.943983
H	2.074084	-4.836807	0.432530
H	1.563580	-5.808237	-0.942844
H	1.156801	-2.894333	-3.325657
H	2.557481	-3.957136	-3.197634
H	0.932055	-4.635300	-3.179252
H	3.450802	-2.672839	0.654227
H	-3.163169	-1.653660	-1.964112
H	-3.875678	-2.272473	-0.469678
H	-2.427700	0.642032	-2.058950
H	-3.094999	-1.199249	1.753541
H	-2.649131	0.958827	2.860318
H	-2.102625	2.957685	1.523976
H	0.407365	2.266432	-0.196807
H	-2.067028	5.537753	-1.430031
H	2.254440	3.827015	0.230299
H	-0.199031	7.102973	-1.010129
H	1.970323	6.252642	-0.173692

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	1.717277
Cl2	C13	1.717446
O3	C12	1.336149
O3	C14	1.429934
O4	C12	1.202759
O5	C21	1.364564
O5	C18	1.363697
C6	C7	1.490451
C6	C10	1.508931
C6	C8	1.515395
C6	C9	1.510376
C7	H27	1.087478
C7	C11	1.478591
C7	C8	1.514766
C8	C12	1.478896
C8	H28	1.083913
C9	H29	1.091844
C9	H30	1.090706
C9	H31	1.090952
C10	H33	1.091626
C10	H32	1.086920
C10	H34	1.091464
C11	C13	1.327026
C11	H35	1.083731
C14	H36	1.090798
C14	H37	1.089808
C14	C15	1.502613
C15	C16	1.388231
C15	C17	1.391365
C16	C18	1.387154
C16	H38	1.082300
C17	H39	1.082951
C17	C19	1.385179
C18	C20	1.388605
C19	C20	1.386428
C19	H40	1.081999
C20	H41	1.082506
C21	C22	1.389873
C21	C23	1.387807
C22	C24	1.386304
C22	H42	1.082637
C23	C25	1.386093
C23	H43	1.082118
C24	H44	1.081966
C24	C26	1.387210
C25	H45	1.082082
C25	C26	1.386954
C26	H46	1.081462

Total SCF energy

	Value	Units
Total Energy	-1958.42363050	Eh
Nuclear Repulsion	2632.49063935	Eh
Electronic Energy	-4590.91426985	Eh
One Electron Energy	-7918.50456689	Eh
Two Electron Energy	3327.59029704	Eh
Potential Energy	-3911.05411147	Eh
Kinetic Energy	1952.63048097	Eh
Virial Ratio	2.00296684
Dispersion correction	-0.025833993	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.61386	2.86677	0.25291
y	-8.18351	7.44752	-0.73599
z	-17.00428	17.36135	0.35707
μ [Debye]			2.17637

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4236305	Eh
Final Single Point Energy	-1958.44946449
Nuclear Repulsion	2632.49063935	Eh
Dispersion correction	-0.025833993	Eh

Report data

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