Permethrin_cis_CONF49_octanol

Title:	Permethrin_cis_CONF49_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411250
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF49_octanol
Cl	-0.211448	1.055958	2.268230
Cl	-1.838612	-1.277475	1.766633
O	0.831245	2.725235	-0.958680
O	-0.752440	1.236124	-1.476549
O	1.591087	-2.605180	0.640504
C	-2.797444	3.340068	-0.505659
C	-2.346817	2.628966	0.723282
C	-1.311091	3.209082	-0.239729
C	-3.346581	4.735699	-0.319292
C	-3.475230	2.593172	-1.627329
C	-2.499296	1.167269	0.882898
C	-0.424293	2.278856	-0.962988
C	-1.637352	0.418079	1.555203
C	1.857121	1.853639	-1.460701
C	2.256015	0.852014	-0.414608
C	1.739165	-0.438926	-0.435980
C	3.112097	1.238028	0.611541
C	2.092838	-1.339027	0.561122
C	3.453406	0.333237	1.605013
C	2.953072	-0.958384	1.582595
C	1.159232	-3.282065	-0.465656
C	-0.006572	-4.023172	-0.330367
C	1.876863	-3.304646	-1.656007
C	-0.457250	-4.791345	-1.394064
C	1.405798	-4.065206	-2.716660
C	0.240369	-4.810112	-2.593621
H	-2.414960	3.186091	1.653817
H	-0.817816	4.107548	0.111467
H	-4.416422	4.700454	-0.104837
H	-2.861091	5.261172	0.504158
H	-3.207704	5.331884	-1.223001
H	-4.551377	2.566930	-1.444513
H	-3.318587	3.109416	-2.576179
H	-3.137941	1.568357	-1.751321
H	-3.365460	0.678159	0.452541
H	1.541300	1.371800	-2.386644
H	2.689195	2.516531	-1.693836
H	1.060982	-0.730147	-1.226823
H	3.517383	2.242458	0.630543
H	4.124265	0.629677	2.400997
H	3.221497	-1.668848	2.354492
H	-0.549015	-4.007982	0.606219
H	2.795898	-2.741833	-1.760754
H	-1.365114	-5.370193	-1.283012
H	1.963448	-4.079404	-3.644263
H	-0.118096	-5.403358	-3.424534

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	1.717119
Cl2	C13	1.720497
O3	C14	1.436707
O3	C12	1.332535
O4	C12	1.207773
O5	C21	1.366844
O5	C18	1.364258
C6	C8	1.515626
C6	C9	1.511314
C6	C10	1.508440
C6	C7	1.489640
C7	C8	1.528611
C7	H27	1.086705
C7	C11	1.478271
C8	H28	1.083467
C8	C12	1.474732
C9	H31	1.091519
C9	H30	1.090822
C9	H29	1.091693
C10	H32	1.091880
C10	H33	1.091495
C10	H34	1.085994
C11	H35	1.083825
C11	C13	1.325227
C14	C15	1.502225
C14	H37	1.089094
C14	H36	1.090542
C15	C17	1.390994
C15	C16	1.390725
C16	H38	1.081746
C16	C18	1.389057
C17	H39	1.083281
C17	C19	1.386407
C18	C20	1.388632
C19	H40	1.082367
C19	C20	1.385324
C20	H41	1.082883
C21	C22	1.388035
C21	C23	1.390122
C22	C24	1.387318
C22	H42	1.082436
C23	H43	1.082754
C23	C25	1.387566
C24	H44	1.082411
C24	C26	1.387790
C25	C26	1.388614
C25	H45	1.082415
C26	H46	1.082060

Solvation input


CPCM Dielectric	-0.02425032Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1958.44405057	Eh
Nuclear Repulsion	2716.56056459	Eh
Electronic Energy	-4675.00461516	Eh
One Electron Energy	-8088.70632782	Eh
Two Electron Energy	3413.70171266	Eh
Potential Energy	-3911.03251323	Eh
Kinetic Energy	1952.58846266	Eh
Virial Ratio	2.00299888
Dispersion correction	-0.027728704	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-5.48994	5.26000	-0.22994
y	12.81457	-11.33662	1.47795
z	-18.77005	18.29977	-0.47028
μ [Debye]			3.98533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.44405057	Eh
Final Single Point Energy	-1958.47177928
CPCM Dielectric	-0.02425032	Eh
Nuclear Repulsion	2716.56056459	Eh
Dispersion correction	-0.027728704	Eh

Report data

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