Permethrin_trans_CONF285_gas

Title:	Permethrin_trans_CONF285_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417982
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_CONF285_gas
Cl	2.419315	-2.024755	-3.865952
Cl	4.833269	-1.008343	-2.657531
O	-0.873988	-1.419784	1.522462
O	-1.357023	-2.495376	-0.378836
O	-1.789556	3.676919	0.379863
C	1.440572	-3.804948	0.114652
C	1.569350	-2.711538	-0.907110
C	0.897456	-2.425431	0.421361
C	2.651352	-4.233387	0.910279
C	0.511525	-4.953070	-0.197296
C	2.857059	-2.074493	-1.208453
C	-0.555399	-2.134863	0.440593
C	3.299238	-1.749981	-2.417495
C	-2.242960	-1.038537	1.669677
C	-2.605546	0.123272	0.789045
C	-2.023216	1.364151	1.024569
C	-3.506974	-0.029067	-0.255402
C	-2.359276	2.448215	0.226473
C	-3.835714	1.059901	-1.048495
C	-3.270323	2.300975	-0.811100
C	-1.513034	4.160653	1.624507
C	-2.390332	4.013280	2.692747
C	-0.331265	4.870936	1.779541
C	-2.068116	4.573987	3.918715
C	-0.027503	5.435447	3.008504
C	-0.888835	5.285421	4.084914
H	0.882526	-2.793353	-1.741754
H	1.473584	-1.855127	1.141477
H	3.268285	-4.921422	0.330041
H	3.283095	-3.400616	1.217123
H	2.339717	-4.751742	1.818239
H	1.065875	-5.738628	-0.713229
H	0.107986	-5.383948	0.721051
H	-0.324627	-4.664519	-0.828137
H	3.516221	-1.841111	-0.381465
H	-2.901686	-1.888050	1.480647
H	-2.335805	-0.765519	2.721087
H	-1.307543	1.481497	1.829900
H	-3.939162	-1.000138	-0.455841
H	-4.538068	0.941859	-1.862789
H	-3.522015	3.155396	-1.425348
H	-3.318742	3.470564	2.569905
H	0.337708	4.981081	0.936235
H	-2.753057	4.459003	4.748527
H	0.893772	5.991034	3.123784
H	-0.646021	5.722337	5.043893

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	1.716914
Cl2	C13	1.720725
O3	C12	1.335394
O3	C14	1.428673
O4	C12	1.201680
O5	C18	1.363020
O5	C21	1.363672
C6	C8	1.513972
C6	C9	1.510818
C6	C7	1.502041
C6	C10	1.509511
C7	C8	1.515960
C7	H27	1.083998
C7	C11	1.467933
C8	C12	1.481751
C8	H28	1.084314
C9	H30	1.089385
C9	H29	1.091180
C9	H31	1.090963
C10	H34	1.086449
C10	H32	1.091143
C10	H33	1.091724
C11	C13	1.327634
C11	H35	1.082992
C14	C15	1.502259
C14	H37	1.090239
C14	H36	1.091478
C15	C16	1.390813
C15	C17	1.388038
C16	H38	1.083751
C16	C18	1.387476
C17	C19	1.386693
C17	H39	1.081638
C18	C20	1.388612
C19	H40	1.081809
C19	C20	1.384301
C20	H41	1.081982
C21	C22	1.390146
C21	C23	1.387485
C22	H42	1.082394
C22	C24	1.386078
C23	H43	1.082045
C23	C25	1.386108
C24	C26	1.387251
C24	H44	1.082106
C25	H45	1.081995
C25	C26	1.386744
C26	H46	1.081432

Total SCF energy

	Value	Units
Total Energy	-1958.42628191	Eh
Nuclear Repulsion	2450.87714595	Eh
Electronic Energy	-4409.30342786	Eh
One Electron Energy	-7555.05309221	Eh
Two Electron Energy	3145.74966435	Eh
Potential Energy	-3911.04755692	Eh
Kinetic Energy	1952.62127501	Eh
Virial Ratio	2.00297293
Dispersion correction	-0.021350869	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.16343	18.03647	-0.12695
y	-4.42340	4.15249	-0.27091
z	27.63232	-26.31789	1.31442
μ [Debye]			3.42645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42628191	Eh
Final Single Point Energy	-1958.44763278
Nuclear Repulsion	2450.87714595	Eh
Dispersion correction	-0.021350869	Eh

Report data

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