Cypermethrin_CONF17_octanol

Title:	Cypermethrin_CONF17_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456786
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_CONF17_octanol
Cl	-3.057266	-0.991741	1.952820
Cl	-4.787477	-0.472554	-0.296500
O	1.729822	-1.469059	0.191960
O	2.227351	-1.728831	-1.966709
O	1.125956	3.517198	-0.577188
N	3.354966	-0.941642	3.011009
C	-0.576570	-3.441538	-0.550946
C	-1.032780	-2.056253	-0.184504
C	0.028557	-2.237825	-1.247043
C	0.214266	-4.220637	0.470323
C	-1.466667	-4.314475	-1.400698
C	-2.350787	-1.544022	-0.587888
C	1.426205	-1.799796	-1.071283
C	-3.267049	-1.070864	0.246927
C	3.017339	-0.922540	0.419989
C	3.142951	0.496311	-0.093075
C	3.184877	-0.941520	1.875029
C	2.030865	1.330897	-0.075230
C	4.370294	0.949615	-0.546438
C	2.158905	2.635069	-0.531955
C	4.483716	2.261644	-0.988961
C	3.388063	3.105289	-0.987391
C	-0.103036	3.142920	-0.084017
C	-1.098975	2.779467	-0.976100
C	-0.338440	3.169176	1.282835
C	-2.355514	2.444176	-0.488931
C	-1.595704	2.824716	1.757860
C	-2.605470	2.461767	0.876085
H	-0.679237	-1.707915	0.778805
H	-0.293177	-2.111831	-2.275333
H	0.919885	-4.894699	-0.019292
H	-0.463603	-4.832741	1.067789
H	0.772028	-3.591085	1.160637
H	-0.880012	-5.103661	-1.874230
H	-1.973696	-3.764043	-2.192503
H	-2.230276	-4.793128	-0.784723
H	-2.601235	-1.549884	-1.642243
H	3.802416	-1.551691	-0.012749
H	1.078833	0.962620	0.284698
H	5.228249	0.289460	-0.559962
H	5.436453	2.629078	-1.346752
H	3.475828	4.124983	-1.340939
H	-0.896762	2.767897	-2.039842
H	0.450822	3.455049	1.967368
H	-3.139635	2.169557	-1.182288
H	-1.784866	2.840776	2.823398
H	-3.584957	2.199153	1.252789

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	1.720564
Cl2	C14	1.721914
O3	C15	1.417173
O3	C13	1.340654
O4	C13	1.203602
O5	C23	1.376126
O5	C20	1.359110
N6	C17	1.148643
C7	C8	1.503802
C7	C11	1.508764
C7	C9	1.516461
C7	C10	1.508445
C8	H29	1.083650
C8	C12	1.470456
C8	C9	1.512744
C9	C13	1.475188
C9	H30	1.084789
C10	H33	1.088103
C10	H31	1.091779
C10	H32	1.091395
C11	H36	1.091619
C11	H34	1.091426
C11	H35	1.089499
C12	C14	1.326775
C12	H37	1.083708
C15	C17	1.464777
C15	H38	1.095189
C15	C16	1.513985
C16	C19	1.384700
C16	C18	1.390535
C18	C20	1.387752
C18	H39	1.082377
C19	H40	1.082624
C19	C21	1.389284
C20	C22	1.392608
C21	H41	1.082003
C21	C22	1.382821
C22	H42	1.082809
C23	C24	1.385570
C23	C25	1.387223
C24	C26	1.388756
C24	H43	1.082853
C25	C27	1.387449
C25	H44	1.083164
C26	C28	1.387824
C26	H45	1.082130
C27	C28	1.388844
C27	H46	1.082318
C28	H47	1.081789

Solvation input


CPCM Dielectric	-0.03181495Eh
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	-2050.68418159	Eh
Nuclear Repulsion	2927.21117750	Eh
Electronic Energy	-4977.89535910	Eh
One Electron Energy	-8629.72063186	Eh
Two Electron Energy	3651.82527276	Eh
Potential Energy	-4095.16028287	Eh
Kinetic Energy	2044.47610128	Eh
Virial Ratio	2.00303651
Dispersion correction	-0.028733827	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.79630	-14.35843	-0.56213
y	-9.29316	8.47141	-0.82174
z	-8.63546	7.39581	-1.23965
μ [Debye]			4.04138

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68418159	Eh
Final Single Point Energy	-2050.71291542
CPCM Dielectric	-0.03181495	Eh
Nuclear Repulsion	2927.2111775	Eh
Dispersion correction	-0.028733827	Eh

Report data

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