Cypermethrin_CONF202_octanol

Title:	Cypermethrin_CONF202_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456802
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_CONF202_octanol
Cl	-2.328855	-6.008483	-1.141332
Cl	-1.172553	-7.541718	1.011533
O	1.179038	-0.946510	0.493598
O	-0.534639	-1.041064	-0.939528
O	0.522813	4.508351	-1.764201
N	4.321601	0.031913	0.321213
C	-1.969385	-2.428167	1.492899
C	-1.466179	-3.497638	0.568441
C	-0.522812	-2.405103	1.039019
C	-2.971779	-1.445024	0.941414
C	-2.190298	-2.735969	2.954179
C	-1.209004	-4.866991	1.031773
C	-0.011178	-1.415518	0.077017
C	-1.526149	-5.978202	0.380352
C	1.778654	0.078946	-0.279220
C	1.213414	1.446372	0.033456
C	3.200997	0.038560	0.070380
C	1.107366	2.375890	-0.989522
C	0.863016	1.784642	1.335110
C	0.643571	3.654401	-0.709210
C	0.389709	3.061220	1.595875
C	0.275723	4.003092	0.584232
C	0.736701	5.849947	-1.573901
C	-0.220193	6.731721	-2.050699
C	1.900945	6.315974	-0.975976
C	-0.004879	8.098121	-1.932429
C	2.098458	7.683128	-0.855883
C	1.149334	8.578821	-1.331132
H	-1.801440	-3.399290	-0.457949
H	0.193840	-2.694975	1.798958
H	-2.862201	-0.468505	1.416776
H	-3.980303	-1.803637	1.154946
H	-2.897530	-1.307761	-0.134948
H	-1.412036	-3.366276	3.383226
H	-3.147773	-3.239597	3.098984
H	-2.211834	-1.809965	3.531420
H	-0.709380	-4.990975	1.984920
H	1.698576	-0.128608	-1.351380
H	1.383739	2.113312	-2.004153
H	0.954776	1.069565	2.142257
H	0.103938	3.331676	2.603966
H	-0.102346	4.992585	0.808398
H	-1.121691	6.351932	-2.514846
H	2.650347	5.623298	-0.613214
H	-0.750242	8.787496	-2.306812
H	3.005735	8.048718	-0.392436
H	1.311608	9.644370	-1.236618

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	1.720691
Cl2	C14	1.722789
O3	C15	1.417162
O3	C13	1.345408
O4	C13	1.203159
O5	C23	1.371802
O5	C20	1.362651
N6	C17	1.148353
C7	C9	1.516282
C7	C11	1.509597
C7	C8	1.500536
C7	C10	1.508476
C8	C9	1.518228
C8	C12	1.468313
C8	H29	1.084227
C9	C13	1.471902
C9	H30	1.084031
C10	H31	1.091589
C10	H32	1.091476
C10	H33	1.087616
C11	H35	1.091498
C11	H34	1.089523
C11	H36	1.091400
C12	H37	1.083275
C12	C14	1.326544
C15	C17	1.465234
C15	H38	1.094997
C15	C16	1.512322
C16	C18	1.386266
C16	C19	1.389787
C18	H39	1.083884
C18	C20	1.388622
C19	C21	1.386243
C19	H40	1.082239
C20	C22	1.389205
C21	C22	1.386916
C21	H41	1.082155
C22	H42	1.082720
C23	C25	1.389302
C23	C24	1.385824
C24	C26	1.388307
C24	H43	1.082761
C25	C27	1.386558
C25	H44	1.083051
C26	C28	1.387385
C26	H45	1.082112
C27	H46	1.082400
C27	C28	1.388871
C28	H47	1.081971

Solvation input


CPCM Dielectric	-0.03176389Eh
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	-2050.68635833	Eh
Nuclear Repulsion	2629.95500154	Eh
Electronic Energy	-4680.64135987	Eh
One Electron Energy	-8035.21652922	Eh
Two Electron Energy	3354.57516935	Eh
Potential Energy	-4095.16175795	Eh
Kinetic Energy	2044.47539962	Eh
Virial Ratio	2.00303792
Dispersion correction	-0.022785531	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78964	2.40203	-1.38761
y	43.07326	-41.73523	1.33803
z	10.65658	-9.22121	1.43538
μ [Debye]			6.10882

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68635833	Eh
Final Single Point Energy	-2050.70914386
CPCM Dielectric	-0.03176389	Eh
Nuclear Repulsion	2629.95500154	Eh
Dispersion correction	-0.022785531	Eh

Report data

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