Permethrin_trans_CONF57_water

Title:	Permethrin_trans_CONF57_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417720
Program:	Orca 5.0.3 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF57_water
Cl	4.675457	-1.488216	0.823507
Cl	4.991171	-4.274345	0.141569
O	-1.729374	-1.887634	0.782539
O	-0.271810	-0.206304	1.025751
O	-3.311948	3.495943	-0.033300
C	0.915419	-1.532492	-1.569527
C	1.783639	-1.810859	-0.375678
C	0.300427	-2.107112	-0.307038
C	0.961397	-2.457191	-2.761229
C	0.688239	-0.091402	-1.955072
C	2.723277	-2.937171	-0.346061
C	-0.561614	-1.286640	0.564607
C	3.954799	-2.897545	0.145521
C	-2.753625	-1.148135	1.471150
C	-3.351817	-0.122774	0.552323
C	-3.077899	1.225927	0.730741
C	-4.141548	-0.529714	-0.520759
C	-3.562371	2.154268	-0.181213
C	-4.641650	0.409059	-1.408401
C	-4.344611	1.756716	-1.252652
C	-2.033124	3.912770	0.239469
C	-0.911320	3.258031	-0.256183
C	-1.900400	5.063119	1.004514
C	0.348795	3.760183	0.036432
C	-0.634005	5.559748	1.277450
C	0.496165	4.908650	0.802336
H	2.094127	-0.925803	0.167699
H	0.011863	-3.149437	-0.381291
H	0.066379	-2.325695	-3.371064
H	1.825190	-2.227520	-3.387282
H	1.016740	-3.508860	-2.484335
H	0.785123	0.601609	-1.122434
H	1.424646	0.200102	-2.705751
H	-0.300923	0.039511	-2.397301
H	2.390127	-3.886035	-0.749286
H	-3.488168	-1.899920	1.753718
H	-2.360730	-0.696829	2.382764
H	-2.476348	1.547095	1.572186
H	-4.366830	-1.579585	-0.661342
H	-5.257775	0.093517	-2.239654
H	-4.718652	2.489707	-1.955701
H	-1.005439	2.369211	-0.867175
H	-2.781811	5.566049	1.381166
H	1.221226	3.246641	-0.346301
H	-0.534546	6.456948	1.873916
H	1.481968	5.294229	1.024431

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	1.721982
Cl2	C13	1.723270
O3	C12	1.331297
O3	C14	1.438796
O4	C12	1.209862
O5	C21	1.372421
O5	C18	1.372837
C6	C10	1.508972
C6	C9	1.509084
C6	C7	1.502188
C6	C8	1.517327
C7	C11	1.467098
C7	C8	1.514066
C7	H27	1.083967
C8	H28	1.084078
C8	C12	1.475145
C9	H31	1.088917
C9	H29	1.090984
C9	H30	1.091251
C10	H34	1.091396
C10	H32	1.087629
C10	H33	1.091233
C11	C13	1.326601
C11	H35	1.083477
C14	H37	1.090451
C14	H36	1.088384
C14	C15	1.501147
C15	C17	1.393119
C15	C16	1.387753
C16	H38	1.083071
C16	C18	1.388593
C17	H39	1.082933
C17	C19	1.385390
C18	C20	1.384893
C19	H40	1.081739
C19	C20	1.388765
C20	H41	1.082340
C21	C23	1.387881
C21	C22	1.390251
C22	H42	1.082668
C22	C24	1.387685
C23	C25	1.387404
C23	H43	1.082447
C24	H44	1.082287
C24	C26	1.388273
C25	H45	1.081957
C25	C26	1.388145
C26	H46	1.081575

Solvation input


CPCM Dielectric	-0.03072570Eh
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	-1958.43585532	Eh
Nuclear Repulsion	2527.01822058	Eh
Electronic Energy	-4485.45407590	Eh
One Electron Energy	-7708.16212414	Eh
Two Electron Energy	3222.70804824	Eh
Potential Energy	-3911.00907909	Eh
Kinetic Energy	1952.57322377	Eh
Virial Ratio	2.00300252
Dispersion correction	-0.024291179	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-27.32765	26.26167	-1.06598
y	14.69081	-15.80425	-1.11345
z	-13.03503	12.01664	-1.01839
μ [Debye]			4.69593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.43585532	Eh
Final Single Point Energy	-1958.4601465
CPCM Dielectric	-0.0307257	Eh
Nuclear Repulsion	2527.01822058	Eh
Dispersion correction	-0.024291179	Eh

Report data

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