Cypermethrin_CONF309_octanol

Title:	Cypermethrin_CONF309_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456822
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Cl2NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Cypermethrin_CONF309_octanol
Cl	-0.028644	-5.119224	1.405558
Cl	-2.627697	-6.368266	1.573246
O	1.121259	-0.871430	1.194624
O	1.267938	-1.781889	-0.840110
O	-0.338245	3.441448	-0.809860
N	3.126354	0.711840	3.281485
C	-1.889568	-1.647300	-0.447048
C	-1.387193	-3.052487	-0.456395
C	-0.728396	-2.053928	0.456991
C	-1.651381	-0.778951	-1.656547
C	-3.177755	-1.335926	0.273666
C	-2.180458	-4.159569	0.121971
C	0.637225	-1.593470	0.167193
C	-1.679061	-5.087188	0.924261
C	2.340318	-0.186160	0.957666
C	2.167936	0.965179	-0.010033
C	2.764305	0.309814	2.268489
C	1.016553	1.739830	0.042946
C	3.161428	1.242551	-0.936739
C	0.851274	2.778479	-0.860990
C	2.989911	2.297698	-1.821612
C	1.835888	3.064796	-1.800342
C	-0.405673	4.779343	-1.093973
C	-1.480475	5.209630	-1.858013
C	0.517042	5.687870	-0.590272
C	-1.633202	6.563974	-2.117866
C	0.358490	7.037473	-0.869268
C	-0.712789	7.482272	-1.632290
H	-0.801807	-3.330868	-1.329830
H	-0.974782	-2.105163	1.511550
H	-0.761676	-1.055722	-2.218979
H	-1.558527	0.271402	-1.372664
H	-2.501497	-0.859870	-2.336702
H	-3.316984	-1.946479	1.166319
H	-4.035038	-1.501960	-0.381924
H	-3.197694	-0.289665	0.583546
H	-3.229239	-4.234158	-0.143022
H	3.118588	-0.867320	0.597395
H	0.236393	1.542044	0.768516
H	4.056839	0.635530	-0.978092
H	3.755832	2.514875	-2.554368
H	1.707205	3.866188	-2.516545
H	-2.194294	4.490052	-2.239088
H	1.348475	5.354960	0.018404
H	-2.474863	6.898229	-2.710469
H	1.077462	7.745765	-0.478031
H	-0.830862	8.536934	-1.842712

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	C14	1.719462
Cl2	C14	1.721120
O3	C15	1.418397
O3	C13	1.345825
O4	C13	1.203312
O5	C23	1.369390
O5	C20	1.362754
N6	C17	1.148419
C7	C11	1.508578
C7	C8	1.492320
C7	C9	1.526746
C7	C10	1.507863
C8	C12	1.479665
C8	H29	1.087686
C8	C9	1.505127
C9	H30	1.084171
C9	C13	1.470009
C10	H32	1.091995
C10	H31	1.088351
C10	H33	1.091722
C11	H36	1.091369
C11	H34	1.090408
C11	H35	1.091925
C12	C14	1.324970
C12	H37	1.084309
C15	H38	1.095207
C15	C17	1.464245
C15	C16	1.513849
C16	C19	1.386631
C16	C18	1.388731
C18	H39	1.083615
C18	C20	1.386798
C19	H40	1.082564
C19	C21	1.387715
C20	C22	1.390620
C21	C22	1.385879
C21	H41	1.082004
C22	H42	1.082467
C23	C25	1.389438
C23	C24	1.387121
C24	H43	1.082843
C24	C26	1.387479
C25	H44	1.082865
C25	C27	1.387230
C26	H45	1.082265
C26	C28	1.387882
C27	H46	1.082435
C27	C28	1.388412
C28	H47	1.081911

Solvation input


CPCM Dielectric	-0.03058967Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.68401029	Eh
Nuclear Repulsion	2747.01393727	Eh
Electronic Energy	-4797.69794755	Eh
One Electron Energy	-8269.62778816	Eh
Two Electron Energy	3471.92984061	Eh
Potential Energy	-4095.16745743	Eh
Kinetic Energy	2044.48344714	Eh
Virial Ratio	2.00303283
Dispersion correction	-0.025276894	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.03089	4.84950	-1.18139
y	39.77961	-38.79119	0.98842
z	-19.29181	17.36768	-1.92412
μ [Debye]			6.26485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68401029	Eh
Final Single Point Energy	-2050.70928718
CPCM Dielectric	-0.03058967	Eh
Nuclear Repulsion	2747.01393727	Eh
Dispersion correction	-0.025276894	Eh

Report data

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