Cypermethrin_CONF18_octanol

Title:	Cypermethrin_CONF18_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456790
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_CONF18_octanol
Cl	-2.751933	0.087474	0.456554
Cl	-4.598098	-0.895210	-1.528312
O	1.670089	-1.672691	0.287899
O	2.327580	-2.115235	-1.796698
O	0.737122	3.271082	-0.676705
N	3.086117	-0.790182	3.126252
C	-0.463106	-3.823654	-0.174746
C	-1.041022	-2.445211	-0.282697
C	0.172261	-2.823093	-1.121780
C	0.198118	-4.210327	1.126720
C	-1.154400	-4.988974	-0.841970
C	-2.313518	-2.169813	-0.960390
C	1.487832	-2.186466	-0.936435
C	-3.105842	-1.136890	-0.700141
C	2.889466	-0.993570	0.528038
C	2.920049	0.393252	-0.075222
C	2.987319	-0.893430	1.986807
C	1.767268	1.169108	-0.083585
C	4.115467	0.888434	-0.574264
C	1.828583	2.461261	-0.587261
C	4.157569	2.178812	-1.082084
C	3.021799	2.970892	-1.085678
C	-0.252001	3.256054	0.268969
C	-1.541524	3.501412	-0.182403
C	0.001823	3.076057	1.623630
C	-2.584785	3.563418	0.728752
C	-1.055269	3.125767	2.521406
C	-2.350047	3.367831	2.082549
H	-0.825760	-1.803859	0.563376
H	-0.020270	-3.020453	-2.170228
H	-0.524117	-4.739763	1.750826
H	0.557851	-3.361711	1.703584
H	1.038035	-4.885545	0.953567
H	-1.994078	-5.335390	-0.236614
H	-0.458426	-5.822547	-0.950626
H	-1.530767	-4.754631	-1.837161
H	-2.641583	-2.852417	-1.735270
H	3.747198	-1.577378	0.177548
H	0.833296	0.772954	0.295593
H	5.006043	0.272838	-0.569073
H	5.084306	2.573919	-1.476453
H	3.053152	3.979375	-1.478451
H	-1.724023	3.644257	-1.240269
H	1.006827	2.901799	1.986929
H	-3.588753	3.755243	0.372712
H	-0.857319	2.980833	3.575708
H	-3.167573	3.407452	2.790298

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	1.721122
Cl2	C14	1.723689
O3	C15	1.416246
O3	C13	1.340215
O4	C13	1.204285
O5	C20	1.362020
O5	C23	1.368536
N6	C17	1.148371
C7	C11	1.510313
C7	C8	1.498581
C7	C9	1.517131
C7	C10	1.510148
C8	H29	1.083286
C8	C12	1.467773
C8	C9	1.522797
C9	C13	1.473219
C9	H30	1.084095
C10	H33	1.091495
C10	H32	1.087350
C10	H31	1.091528
C11	H34	1.091567
C11	H36	1.089483
C11	H35	1.091343
C12	C14	1.327568
C12	H37	1.083519
C15	C17	1.465473
C15	H38	1.095162
C15	C16	1.512658
C16	C18	1.389578
C16	C19	1.386821
C18	C20	1.388203
C18	H39	1.083059
C19	H40	1.082641
C19	C21	1.387346
C20	C22	1.389931
C21	H41	1.081886
C21	C22	1.384694
C22	H42	1.082724
C23	C25	1.389940
C23	C24	1.388095
C24	H43	1.082955
C24	C26	1.386521
C25	H44	1.082767
C25	C27	1.387774
C26	C28	1.387848
C26	H45	1.082365
C27	C28	1.388395
C27	H46	1.082471
C28	H47	1.082048

Solvation input


CPCM Dielectric	-0.03173161Eh
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	-2050.68356713	Eh
Nuclear Repulsion	2900.45571470	Eh
Electronic Energy	-4951.13928183	Eh
One Electron Energy	-8576.45492362	Eh
Two Electron Energy	3625.31564179	Eh
Potential Energy	-4095.15165679	Eh
Kinetic Energy	2044.46808966	Eh
Virial Ratio	2.00304014
Dispersion correction	-0.027049918	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.57291	-13.80267	-0.22976
y	-11.55137	10.45143	-1.09994
z	3.76513	-4.41096	-0.64583
μ [Debye]			3.29431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68356713	Eh
Final Single Point Energy	-2050.71061705
CPCM Dielectric	-0.03173161	Eh
Nuclear Repulsion	2900.4557147	Eh
Dispersion correction	-0.027049918	Eh

Report data

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