Cypermethrin_CONF148_octanol

Title:	Cypermethrin_CONF148_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456770
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_CONF148_octanol
Cl	-3.702138	-4.421326	-1.091867
Cl	-2.904651	-6.782784	0.361198
O	1.834246	-1.395545	0.293101
O	-0.017216	-0.840684	-0.827451
O	1.593363	4.183384	-1.503673
N	5.085093	-1.022036	-0.093238
C	-1.281400	-2.058996	1.825704
C	-1.511156	-2.959973	0.645171
C	-0.114230	-2.458051	0.942245
C	-1.846411	-0.661690	1.757709
C	-1.277218	-2.629182	3.223309
C	-1.780810	-4.394416	0.803686
C	0.519585	-1.488234	0.032845
C	-2.676847	-5.092206	0.117212
C	2.564891	-0.431967	-0.453366
C	2.291920	0.979965	0.009363
C	3.973288	-0.773939	-0.238141
C	2.015839	1.958238	-0.931285
C	2.320078	1.289727	1.364462
C	1.789217	3.264931	-0.517913
C	2.079398	2.594908	1.762470
C	1.820151	3.591412	0.831824
C	0.786326	5.271465	-1.302141
C	-0.468727	5.159100	-0.716116
C	1.242425	6.492590	-1.776472
C	-1.265347	6.289590	-0.605466
C	0.429437	7.612210	-1.669749
C	-0.823565	7.517504	-1.080467
H	-1.998558	-2.480607	-0.196461
H	0.572066	-3.167776	1.390603
H	-1.221699	0.037449	2.317908
H	-2.840780	-0.649927	2.208511
H	-1.947376	-0.284958	0.741748
H	-2.298495	-2.746927	3.591644
H	-0.755530	-1.952376	3.902769
H	-0.783906	-3.598086	3.289678
H	-1.196179	-4.941585	1.533786
H	2.364729	-0.527142	-1.526130
H	1.981163	1.714411	-1.986425
H	2.532909	0.529069	2.104973
H	2.105405	2.849068	2.813996
H	1.652913	4.607614	1.165351
H	-0.830145	4.203785	-0.356244
H	2.222041	6.562459	-2.232527
H	-2.244163	6.204064	-0.151065
H	0.783804	8.563617	-2.044843
H	-1.453766	8.392911	-0.995282

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	1.721387
Cl2	C14	1.723217
O3	C13	1.343376
O3	C15	1.421104
O4	C13	1.203156
O5	C23	1.369615
O5	C20	1.361484
N6	C17	1.148329
C7	C10	1.508749
C7	C11	1.509447
C7	C9	1.517244
C7	C8	1.502733
C8	C12	1.468151
C8	H29	1.084296
C8	C9	1.513797
C9	C13	1.472846
C9	H30	1.084314
C10	H31	1.092192
C10	H33	1.088254
C10	H32	1.091847
C11	H34	1.092035
C11	H36	1.089283
C11	H35	1.091737
C12	H37	1.083620
C12	C14	1.327042
C15	C16	1.510690
C15	C17	1.465213
C15	H38	1.095420
C16	C18	1.384940
C16	C19	1.390338
C18	C20	1.389129
C18	H39	1.083501
C19	H40	1.082707
C19	C21	1.385581
C20	C22	1.389006
C21	C22	1.387923
C21	H41	1.082119
C22	H42	1.082532
C23	C25	1.387142
C23	C24	1.389680
C24	H43	1.082939
C24	C26	1.387391
C25	H44	1.082827
C25	C27	1.387764
C26	H45	1.082532
C26	C28	1.388730
C27	H46	1.082334
C27	C28	1.387889
C28	H47	1.082011

Solvation input


CPCM Dielectric	-0.03188255Eh
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	-2050.68690194	Eh
Nuclear Repulsion	2668.18516364	Eh
Electronic Energy	-4718.87206559	Eh
One Electron Energy	-8111.63419571	Eh
Two Electron Energy	3392.76213012	Eh
Potential Energy	-4095.15193665	Eh
Kinetic Energy	2044.46503471	Eh
Virial Ratio	2.00304327
Dispersion correction	-0.023306172	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	6.02732	-7.23789	-1.21057
y	37.21548	-36.04497	1.17051
z	15.40524	-13.77711	1.62813
μ [Debye]			5.95366

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.68690194	Eh
Final Single Point Energy	-2050.71020812
CPCM Dielectric	-0.03188255	Eh
Nuclear Repulsion	2668.18516364	Eh
Dispersion correction	-0.023306172	Eh

Report data

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