Permethrin_trans_CONF47_water

Title:	Permethrin_trans_CONF47_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461453
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF47_water
Cl	1.784335	0.566982	-0.436911
Cl	4.647279	0.238125	-0.330455
O	-1.408470	-1.961758	0.974639
O	-1.288845	-2.352241	-1.223760
O	-1.911776	2.869989	-0.670740
C	1.378756	-3.793376	-0.322980
C	1.681918	-2.490515	-0.979700
C	0.673745	-2.524706	0.142572
C	2.373993	-4.363583	0.658049
C	0.635907	-4.849349	-1.101781
C	2.981781	-1.813986	-0.775501
C	-0.750038	-2.277501	-0.143863
C	3.113805	-0.516852	-0.542597
C	-2.813085	-1.750254	0.889184
C	-3.203428	-0.445614	0.248552
C	-2.306922	0.605638	0.102353
C	-4.526784	-0.287273	-0.151797
C	-2.745516	1.810388	-0.435684
C	-4.950117	0.919094	-0.685914
C	-4.066139	1.977307	-0.827579
C	-0.815095	3.122685	0.113062
C	0.297842	3.643764	-0.532777
C	-0.817533	2.950286	1.492250
C	1.417996	3.991253	0.207836
C	0.316174	3.289262	2.217304
C	1.436386	3.809442	1.583268
H	1.256191	-2.357627	-1.971427
H	1.007082	-2.153031	1.104669
H	2.873198	-3.593341	1.246260
H	1.875782	-5.039086	1.354947
H	3.141726	-4.936662	0.134984
H	1.353258	-5.521521	-1.575503
H	0.008976	-5.451390	-0.442105
H	0.006897	-4.441029	-1.889331
H	3.885320	-2.409487	-0.842268
H	-3.297756	-2.584840	0.378161
H	-3.154614	-1.763664	1.924601
H	-1.274122	0.491592	0.405461
H	-5.225372	-1.107949	-0.044626
H	-5.979688	1.040469	-0.995572
H	-4.391523	2.919912	-1.248466
H	0.283310	3.779800	-1.606715
H	-1.688634	2.562636	2.004418
H	2.283548	4.396984	-0.299068
H	0.315262	3.150759	3.290470
H	2.314631	4.072408	2.157426

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	C13	1.718533
Cl2	C13	1.722364
O3	C14	1.423018
O3	C12	1.335767
O4	C12	1.209164
O5	C18	1.368623
O5	C21	1.371463
C6	C9	1.509321
C6	C8	1.524238
C6	C7	1.490180
C6	C10	1.507791
C7	H27	1.087394
C7	C8	1.508998
C7	C11	1.479538
C8	H28	1.083922
C8	C12	1.473198
C9	H29	1.090170
C9	H31	1.091527
C9	H30	1.090956
C10	H32	1.091247
C10	H34	1.087480
C10	H33	1.091177
C11	C13	1.324474
C11	H35	1.084187
C14	H37	1.090372
C14	C15	1.504946
C14	H36	1.092055
C15	C17	1.391626
C15	C16	1.389326
C16	H38	1.082385
C16	C18	1.390421
C17	H39	1.083060
C17	C19	1.385573
C18	C20	1.387620
C19	H40	1.081960
C19	C20	1.386110
C20	H41	1.082370
C21	C22	1.388258
C21	C23	1.389923
C22	C24	1.387084
C22	H42	1.082617
C23	H43	1.082315
C23	C25	1.387768
C24	C26	1.387518
C24	H44	1.082012
C25	C26	1.388331
C25	H45	1.082067
C26	H46	1.081722

Solvation input


CPCM Dielectric	-0.03149392Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.43381840	Eh
Nuclear Repulsion	2649.02085632	Eh
Electronic Energy	-4607.45467473	Eh
One Electron Energy	-7952.73541045	Eh
Two Electron Energy	3345.28073572	Eh
Potential Energy	-3910.99789127	Eh
Kinetic Energy	1952.56407287	Eh
Virial Ratio	2.00300617
Dispersion correction	-0.025884949	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-13.72007	14.04899	0.32892
y	-18.81104	17.38271	-1.42833
z	4.93984	-3.60468	1.33516
μ [Debye]			5.03954

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4338184	Eh
Final Single Point Energy	-1958.45970335
CPCM Dielectric	-0.03149392	Eh
Nuclear Repulsion	2649.02085632	Eh
Dispersion correction	-0.025884949	Eh

Report data

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