Cypermethrin_CONF149_water

Title:	Cypermethrin_CONF149_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456925
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_CONF149_water
Cl	-3.589634	-4.610000	-1.122688
Cl	-2.702029	-6.934266	0.334792
O	1.752284	-1.366238	0.269495
O	-0.153906	-0.799944	-0.752009
O	1.628732	4.269278	-1.512797
N	4.982500	-0.913683	-0.185100
C	-1.326232	-2.151885	1.869081
C	-1.526576	-3.044346	0.678221
C	-0.150660	-2.477256	0.966619
C	-1.962890	-0.784893	1.832381
C	-1.269115	-2.739982	3.257494
C	-1.715637	-4.493307	0.816374
C	0.427800	-1.470429	0.063189
C	-2.553073	-5.233817	0.101788
C	2.441422	-0.381699	-0.487187
C	2.163829	1.025500	-0.011186
C	3.860213	-0.694581	-0.308656
C	1.962786	2.023673	-0.950225
C	2.133579	1.315364	1.347834
C	1.749360	3.329759	-0.528627
C	1.904248	2.620961	1.752348
C	1.719073	3.637059	0.825272
C	0.865645	5.395890	-1.318272
C	-0.416135	5.331569	-0.786802
C	1.399447	6.601994	-1.746764
C	-1.162363	6.496699	-0.684234
C	0.636486	7.757428	-1.649221
C	-0.643431	7.711208	-1.114505
H	-2.048350	-2.578503	-0.149972
H	0.572598	-3.161922	1.394676
H	-2.111109	-0.403870	0.824862
H	-1.359774	-0.062322	2.384606
H	-2.942670	-0.829991	2.309554
H	-0.769826	-2.045998	3.935004
H	-0.727865	-3.683813	3.300812
H	-2.276242	-2.911006	3.640611
H	-1.118422	-5.012893	1.556204
H	2.218818	-0.474396	-1.555346
H	1.977519	1.793559	-2.008885
H	2.289974	0.539904	2.086466
H	1.881714	2.859559	2.807085
H	1.560585	4.652158	1.165194
H	-0.836132	4.387566	-0.463172
H	2.399499	6.633863	-2.160191
H	-2.161937	6.449444	-0.272786
H	1.051552	8.697465	-1.988149
H	-1.234178	8.613916	-1.036012

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	1.721322
Cl2	C14	1.722790
O3	C13	1.344498
O3	C15	1.420139
O4	C13	1.205189
O5	C23	1.374553
O5	C20	1.365957
N6	C17	1.150130
C7	C9	1.517324
C7	C11	1.508911
C7	C8	1.501590
C7	C10	1.508425
C8	C9	1.515886
C8	C12	1.467760
C8	H29	1.084049
C9	C13	1.471225
C9	H30	1.084021
C10	H31	1.087309
C10	H32	1.091243
C10	H33	1.090732
C11	H34	1.090836
C11	H35	1.088873
C11	H36	1.091024
C12	H37	1.083505
C12	C14	1.326758
C15	C16	1.511239
C15	C17	1.463809
C15	H38	1.095038
C16	C18	1.385122
C16	C19	1.389918
C18	C20	1.388941
C18	H39	1.083481
C19	H40	1.082301
C19	C21	1.385932
C20	C22	1.388666
C21	H41	1.081622
C21	C22	1.387881
C22	H42	1.082170
C23	C25	1.386808
C23	C24	1.389085
C24	H43	1.082717
C24	C26	1.387409
C25	H44	1.082609
C25	C27	1.388039
C26	C28	1.389048
C26	H45	1.081975
C27	H46	1.082045
C27	C28	1.387892
C28	H47	1.081677

Solvation input


CPCM Dielectric	-0.03794196Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2050.67296882	Eh
Nuclear Repulsion	2660.00301405	Eh
Electronic Energy	-4710.67598287	Eh
One Electron Energy	-8095.33882176	Eh
Two Electron Energy	3384.66283889	Eh
Potential Energy	-4095.12496554	Eh
Kinetic Energy	2044.45199673	Eh
Virial Ratio	2.00304286
Dispersion correction	-0.023179650	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.21081	-6.46092	-1.25010
y	37.79404	-36.67744	1.11660
z	15.80103	-14.03900	1.76203
μ [Debye]			6.18148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.67296882	Eh
Final Single Point Energy	-2050.69614846
CPCM Dielectric	-0.03794196	Eh
Nuclear Repulsion	2660.00301405	Eh
Dispersion correction	-0.023179650	Eh

Report data

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