Permethrin_trans_CONF95_gas

Title:	Permethrin_trans_CONF95_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461272
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF95_gas
Cl	-0.016088	-1.378980	1.976202
Cl	1.510004	-3.201211	3.625551
O	-1.146088	-1.561994	-1.936876
O	0.505168	-0.052535	-1.884397
O	-1.939357	3.628439	0.391229
C	2.337525	-2.585139	-1.509966
C	2.043069	-1.930611	-0.204283
C	0.898987	-2.287644	-1.128757
C	2.709013	-4.049271	-1.518059
C	3.039497	-1.786286	-2.580009
C	2.177996	-2.623475	1.094872
C	0.107322	-1.172013	-1.691928
C	1.335510	-2.428502	2.101531
C	-2.098563	-0.535701	-2.223840
C	-2.398144	0.260191	-0.985152
C	-2.047481	1.599631	-0.915200
C	-2.974209	-0.364532	0.116206
C	-2.249828	2.309546	0.262173
C	-3.191208	0.355158	1.279199
C	-2.822594	1.688921	1.362680
C	-0.856625	4.162956	-0.245643
C	0.334424	3.468956	-0.424368
C	-0.975361	5.478118	-0.673469
C	1.397701	4.101753	-1.049439
C	0.101308	6.100589	-1.284460
C	1.290484	5.415042	-1.481806
H	2.249176	-0.863592	-0.168661
H	0.310641	-3.154356	-0.850511
H	3.780777	-4.175471	-1.351591
H	2.183843	-4.620644	-0.752180
H	2.471103	-4.497831	-2.483511
H	2.822225	-2.192101	-3.569430
H	2.755556	-0.737086	-2.578479
H	4.119073	-1.842027	-2.430910
H	3.011908	-3.296641	1.254875
H	-1.749226	0.107530	-3.033612
H	-2.981231	-1.071807	-2.571873
H	-1.587415	2.075736	-1.771467
H	-3.243960	-1.411984	0.068378
H	-3.640245	-0.126723	2.137529
H	-2.974464	2.252191	2.273984
H	0.436671	2.442383	-0.097575
H	-1.908678	6.004563	-0.522414
H	2.319581	3.554888	-1.196276
H	0.003457	7.126177	-1.615194
H	2.126312	5.899506	-1.967831

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	1.715815
Cl2	C13	1.717604
O3	C12	1.335336
O3	C14	1.429278
O4	C12	1.203560
O5	C18	1.361075
O5	C21	1.365146
C6	C7	1.489939
C6	C8	1.517635
C6	C9	1.510547
C6	C10	1.508616
C7	H27	1.087326
C7	C8	1.513621
C7	C11	1.478536
C8	C12	1.479367
C8	H28	1.083864
C9	H29	1.091932
C9	H31	1.090828
C9	H30	1.090340
C10	H33	1.086943
C10	H34	1.091248
C10	H32	1.091259
C11	H35	1.083588
C11	C13	1.327087
C14	C15	1.502512
C14	H36	1.091565
C14	H37	1.089789
C15	C17	1.391086
C15	C16	1.386347
C16	H38	1.082372
C16	C18	1.389651
C17	C19	1.384773
C17	H39	1.082686
C18	C20	1.387210
C19	C20	1.386279
C19	H40	1.081931
C20	H41	1.082041
C21	C22	1.390027
C21	C23	1.388087
C22	C24	1.386255
C22	H42	1.082174
C23	H43	1.082147
C23	C25	1.385639
C24	C26	1.386782
C24	H44	1.081890
C25	H45	1.082031
C25	C26	1.386744
C26	H46	1.081450

Total SCF energy

	Value	Units
Total Energy	-1958.42425822	Eh
Nuclear Repulsion	2617.64947522	Eh
Electronic Energy	-4576.07373344	Eh
One Electron Energy	-7888.88154335	Eh
Two Electron Energy	3312.80780991	Eh
Potential Energy	-3911.05594925	Eh
Kinetic Energy	1952.63169103	Eh
Virial Ratio	2.00296654
Dispersion correction	-0.025435711	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.80588	-7.47596	0.32992
y	5.34946	-6.14709	-0.79763
z	-26.73393	26.12624	-0.60769
μ [Debye]			2.68319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42425822	Eh
Final Single Point Energy	-1958.44969393
Nuclear Repulsion	2617.64947522	Eh
Dispersion correction	-0.025435711	Eh

Report data

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