Permethrin_cis_CONF108_gas

Title:	Permethrin_cis_CONF108_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/460974
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF108_gas
Cl	-5.348558	2.377342	0.484690
Cl	-4.938212	-0.395879	1.152864
O	1.100208	2.365368	1.319238
O	-0.028743	0.512329	0.788776
O	3.851932	-2.318951	-0.565029
C	-1.335488	2.396146	-1.339372
C	-2.285527	2.388079	-0.176998
C	-0.806664	2.663386	0.054683
C	-1.389456	3.600214	-2.249895
C	-1.002667	1.120048	-2.072737
C	-2.943054	1.164033	0.299690
C	0.091400	1.709594	0.742570
C	-4.232690	1.072201	0.599670
C	2.142099	1.578469	1.902521
C	3.011638	0.960820	0.844335
C	3.015523	-0.414036	0.661306
C	3.790352	1.771578	0.024920
C	3.784452	-0.977084	-0.350088
C	4.564399	1.201291	-0.971960
C	4.560933	-0.170464	-1.169915
C	2.768392	-3.119797	-0.341391
C	1.472993	-2.738118	-0.669189
C	3.018532	-4.379064	0.185027
C	0.429963	-3.624826	-0.452326
C	1.966723	-5.259414	0.384444
C	0.667952	-4.886285	0.073051
H	-2.894321	3.280164	-0.085148
H	-0.569557	3.699679	0.264684
H	-1.641844	4.513081	-1.709294
H	-0.426727	3.759050	-2.738742
H	-2.140274	3.458913	-3.029042
H	-1.740504	0.951337	-2.858489
H	-0.024545	1.202863	-2.549501
H	-0.984884	0.238071	-1.440057
H	-2.349776	0.269485	0.426115
H	2.708155	2.285615	2.508498
H	1.727166	0.817624	2.566032
H	2.398603	-1.038104	1.294952
H	3.790014	2.845438	0.164396
H	5.173173	1.828759	-1.609395
H	5.156619	-0.621495	-1.952486
H	1.271110	-1.756732	-1.078172
H	4.033923	-4.661001	0.430759
H	-0.578670	-3.321757	-0.700004
H	2.166352	-6.240735	0.794216
H	-0.151798	-5.572075	0.238081

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	1.720981
Cl2	C13	1.720187
O3	C14	1.430023
O3	C12	1.334271
O4	C12	1.204165
O5	C21	1.365806
O5	C18	1.360647
C6	C7	1.501250
C6	C9	1.510544
C6	C8	1.514748
C6	C10	1.508980
C7	C8	1.522007
C7	H27	1.083920
C7	C11	1.468966
C8	H28	1.083616
C8	C12	1.479671
C9	H30	1.091351
C9	H29	1.090539
C9	H31	1.091221
C10	H33	1.091277
C10	H34	1.085580
C10	H32	1.090996
C11	H35	1.080823
C11	C13	1.327246
C14	C15	1.502447
C14	H36	1.089809
C14	H37	1.091468
C15	C16	1.386991
C15	C17	1.391102
C16	H38	1.082386
C16	C18	1.389674
C17	H39	1.082880
C17	C19	1.384971
C18	C20	1.387687
C19	C20	1.385969
C19	H40	1.081964
C20	H41	1.081983
C21	C23	1.387602
C21	C22	1.389672
C22	H42	1.082193
C22	C24	1.386071
C23	H43	1.082077
C23	C25	1.386032
C24	C26	1.387061
C24	H44	1.081913
C25	C26	1.386722
C25	H45	1.082015
C26	H46	1.081449

Total SCF energy

	Value	Units
Total Energy	-1958.42546315	Eh
Nuclear Repulsion	2535.47024692	Eh
Electronic Energy	-4493.89571007	Eh
One Electron Energy	-7724.21744024	Eh
Two Electron Energy	3230.32173017	Eh
Potential Energy	-3911.04724200	Eh
Kinetic Energy	1952.62177885	Eh
Virial Ratio	2.00297225
Dispersion correction	-0.023491573	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	28.50472	-27.85618	0.64854
y	1.36174	-0.53719	0.82454
z	-13.51335	13.19763	-0.31572
μ [Debye]			2.78457

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42546315	Eh
Final Single Point Energy	-1958.44895472
Nuclear Repulsion	2535.47024692	Eh
Dispersion correction	-0.023491573	Eh

Report data

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