Cypermethrin_CONF21_water

Title:	Cypermethrin_CONF21_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/456940
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_CONF21_water
Cl	-2.708711	0.255142	-0.038544
Cl	-4.333779	-0.951837	-2.089412
O	1.714118	-1.648177	0.416897
O	2.471329	-2.380117	-1.551796
O	0.716623	3.249219	-0.668305
N	3.112630	-0.735455	3.255746
C	-0.497009	-3.718131	0.162499
C	-0.982555	-2.364933	-0.256423
C	0.267995	-2.951993	-0.900424
C	0.034627	-3.874422	1.566975
C	-1.208307	-4.957465	-0.327059
C	-2.170168	-2.171878	-1.094655
C	1.586705	-2.320963	-0.733094
C	-2.956845	-1.103547	-1.064143
C	2.925665	-0.958340	0.657520
C	2.941463	0.424270	0.045023
C	3.018107	-0.847636	2.115003
C	1.769436	1.168427	-0.022157
C	4.147669	0.950609	-0.393303
C	1.824465	2.462608	-0.521406
C	4.181943	2.241631	-0.899873
C	3.027269	3.003792	-0.959303
C	-0.319569	3.218843	0.231260
C	-0.138681	2.993442	1.590413
C	-1.580131	3.495926	-0.278917
C	-1.242335	3.023005	2.431770
C	-2.670167	3.538476	0.576946
C	-2.510067	3.291947	1.933610
H	-0.795293	-1.579778	0.465970
H	0.141709	-3.337970	-1.905329
H	0.840511	-4.609501	1.597686
H	-0.766836	-4.239912	2.211056
H	0.399872	-2.948596	2.003523
H	-0.553994	-5.824947	-0.230343
H	-1.512229	-4.895425	-1.371125
H	-2.099772	-5.145619	0.273417
H	-2.426520	-2.948352	-1.805088
H	3.792860	-1.533665	0.317520
H	0.828228	0.746915	0.309008
H	5.051834	0.357876	-0.340343
H	5.116349	2.660951	-1.247421
H	3.052653	4.013202	-1.349197
H	0.843211	2.796429	2.000940
H	-1.705088	3.675118	-1.339239
H	-1.102548	2.839062	3.488947
H	-3.651433	3.752747	0.174427
H	-3.363950	3.312613	2.597294

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	1.720308
Cl2	C14	1.723409
O3	C15	1.414786
O3	C13	1.338415
O4	C13	1.206786
O5	C20	1.366620
O5	C23	1.372528
N6	C17	1.150136
C7	C10	1.509840
C7	C8	1.497463
C7	C11	1.510484
C7	C9	1.517236
C8	H29	1.083230
C8	C12	1.466400
C8	C9	1.524222
C9	C13	1.471460
C9	H30	1.083864
C10	H33	1.086799
C10	H31	1.091207
C10	H32	1.091222
C11	H35	1.089170
C11	H36	1.091184
C11	H34	1.090873
C12	C14	1.327073
C12	H37	1.083210
C15	C17	1.464602
C15	H38	1.094818
C15	C16	1.512287
C16	C18	1.389939
C16	C19	1.387118
C18	C20	1.388230
C18	H39	1.083151
C19	H40	1.082429
C19	C21	1.387273
C20	C22	1.389738
C21	H41	1.081542
C21	C22	1.384808
C22	H42	1.082391
C23	C25	1.387830
C23	C24	1.389541
C24	C26	1.388095
C24	H43	1.082339
C25	C27	1.386539
C25	H44	1.082593
C26	H45	1.082127
C26	C28	1.388394
C27	C28	1.388145
C27	H46	1.082043
C28	H47	1.081674

Solvation input


CPCM Dielectric	-0.03715259Eh
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	-2050.66966552	Eh
Nuclear Repulsion	2906.92993197	Eh
Electronic Energy	-4957.59959749	Eh
One Electron Energy	-8589.21012031	Eh
Two Electron Energy	3631.61052282	Eh
Potential Energy	-4095.13333707	Eh
Kinetic Energy	2044.46367154	Eh
Virial Ratio	2.00303551
Dispersion correction	-0.027218399	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	11.94206	-12.26561	-0.32355
y	-10.97581	9.96667	-1.00914
z	8.57178	-8.99291	-0.42113
μ [Debye]			2.89855

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2050.66966552	Eh
Final Single Point Energy	-2050.69688392
CPCM Dielectric	-0.03715259	Eh
Nuclear Repulsion	2906.92993197	Eh
Dispersion correction	-0.027218399	Eh

Report data

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