Cypermethrin_CONF101_water

Title:	Cypermethrin_CONF101_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456909
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_CONF101_water
Cl	-0.143886	-0.212373	-2.307539
Cl	-1.992425	-1.289484	-4.249155
O	2.025882	-1.798226	0.506658
O	0.373444	-0.936910	1.738839
O	0.593482	3.556340	0.460978
N	3.156544	-0.482954	3.490481
C	-1.367619	-3.263721	0.556388
C	-1.513977	-2.041282	-0.275863
C	-0.120358	-2.556530	0.048169
C	-1.752938	-3.205503	2.013250
C	-1.625921	-4.608781	-0.077633
C	-1.975021	-2.066316	-1.680281
C	0.732852	-1.691551	0.869443
C	-1.446758	-1.292864	-2.618467
C	2.925172	-0.765553	0.902607
C	2.606801	0.516237	0.171139
C	3.000883	-0.609489	2.357573
C	1.814457	1.506016	0.733490
C	3.042013	0.631788	-1.145153
C	1.408339	2.578154	-0.048639
C	2.666754	1.732112	-1.898899
C	1.829972	2.700945	-1.363074
C	-0.469551	3.170531	1.246440
C	-0.752600	3.939967	2.364750
C	-1.258503	2.073960	0.918728
C	-1.837247	3.604559	3.164321
C	-2.328817	1.741725	1.735535
C	-2.623593	2.502087	2.859930
H	-1.792139	-1.141018	0.268478
H	0.396059	-3.064096	-0.757913
H	-2.782108	-3.549489	2.127702
H	-1.697011	-2.204982	2.435092
H	-1.118597	-3.863700	2.608807
H	-1.300761	-4.652450	-1.117366
H	-2.691374	-4.843404	-0.049326
H	-1.099176	-5.393471	0.466977
H	-2.794252	-2.720846	-1.954591
H	3.905158	-1.129217	0.586712
H	1.497255	1.444131	1.766224
H	3.668357	-0.137383	-1.578887
H	3.008692	1.827344	-2.920486
H	1.509029	3.545090	-1.959656
H	-0.130484	4.791870	2.607814
H	-1.046683	1.478836	0.039282
H	-2.057321	4.205071	4.037135
H	-2.938790	0.883760	1.483439
H	-3.460096	2.237794	3.492779

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	1.720934
Cl2	C14	1.719566
O3	C15	1.425451
O3	C13	1.347189
O4	C13	1.206029
O5	C20	1.371331
O5	C23	1.376894
N6	C17	1.150531
C7	C8	1.486075
C7	C10	1.508081
C7	C11	1.509268
C7	C9	1.521205
C8	H29	1.088190
C8	C12	1.478370
C8	C9	1.520740
C9	H30	1.083549
C9	C13	1.466508
C10	H32	1.087254
C10	H31	1.091154
C10	H33	1.091009
C11	H36	1.090779
C11	H34	1.090266
C11	H35	1.091347
C12	H37	1.083880
C12	C14	1.325701
C15	C16	1.509765
C15	H38	1.091977
C15	C17	1.465269
C16	C18	1.386979
C16	C19	1.391182
C18	C20	1.387854
C18	H39	1.082121
C19	C21	1.385520
C19	H40	1.082615
C20	C22	1.385854
C21	H41	1.081495
C21	C22	1.387786
C22	H42	1.082356
C23	C24	1.386638
C23	C25	1.390075
C24	H43	1.082519
C24	C26	1.388622
C25	H44	1.082804
C25	C27	1.386768
C26	H45	1.082059
C26	C28	1.387962
C27	H46	1.082462
C27	C28	1.388995
C28	H47	1.081705

Solvation input


CPCM Dielectric	-0.03902219Eh
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	-2050.66774074	Eh
Nuclear Repulsion	2996.95225324	Eh
Electronic Energy	-5047.61999398	Eh
One Electron Energy	-8770.31449572	Eh
Two Electron Energy	3722.69450174	Eh
Potential Energy	-4095.14350456	Eh
Kinetic Energy	2044.47576382	Eh
Virial Ratio	2.00302864
Dispersion correction	-0.030511699	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.93317	7.20118	-0.73199
y	-9.35360	7.64450	-1.70910
z	19.66978	-21.69444	-2.02465
μ [Debye]			6.98696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66774074	Eh
Final Single Point Energy	-2050.69825244
CPCM Dielectric	-0.03902219	Eh
Nuclear Repulsion	2996.95225324	Eh
Dispersion correction	-0.030511699	Eh

Report data

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