Permethrin_cis_CONF45_gas

Title:	Permethrin_cis_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461062
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_CONF45_gas
Cl	-1.673428	-0.390299	0.852788
Cl	-2.072453	-0.878246	-1.967326
O	0.897595	2.879233	0.960250
O	0.054699	2.861383	-1.109076
O	1.866032	-2.180824	1.418753
C	-2.557969	3.926744	0.131489
C	-2.616578	2.447702	0.309458
C	-1.383287	3.220063	0.772221
C	-3.395545	4.750683	1.082952
C	-2.468159	4.539585	-1.244742
C	-2.526273	1.504762	-0.823697
C	-0.100399	2.978028	0.076491
C	-2.150561	0.243191	-0.670816
C	2.182611	2.546023	0.437178
C	2.267933	1.116649	-0.019450
C	1.990564	0.089182	0.873089
C	2.629680	0.812059	-1.324335
C	2.095768	-1.233034	0.468234
C	2.740736	-0.511446	-1.719092
C	2.480855	-1.542356	-0.831078
C	1.383391	-3.410124	1.073106
C	1.978761	-4.514899	1.663874
C	0.301265	-3.565466	0.214837
C	1.483043	-5.782792	1.400310
C	-0.177995	-4.839494	-0.045912
C	0.406471	-5.951764	0.543139
H	-3.226621	2.088667	1.133495
H	-1.287875	3.336918	1.845147
H	-3.462901	4.295018	2.071679
H	-2.973361	5.749110	1.206602
H	-4.411634	4.862844	0.701049
H	-3.472334	4.652306	-1.658027
H	-2.026584	5.535430	-1.184713
H	-1.872003	3.963531	-1.945247
H	-2.783194	1.837152	-1.820832
H	2.455698	3.224094	-0.374181
H	2.865742	2.723893	1.268213
H	1.694369	0.305140	1.892450
H	2.813413	1.608697	-2.032992
H	3.029184	-0.748496	-2.734578
H	2.578091	-2.571841	-1.149370
H	2.819975	-4.374515	2.329829
H	-0.167682	-2.703557	-0.241146
H	1.947037	-6.642684	1.865162
H	-1.023349	-4.958646	-0.710711
H	0.023348	-6.942098	0.337704

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	1.717654
Cl2	C13	1.716001
O3	C14	1.426849
O3	C12	1.336706
O4	C12	1.201345
O5	C21	1.365135
O5	C18	1.361826
C6	C10	1.509189
C6	C8	1.513213
C6	C9	1.511850
C6	C7	1.490863
C7	H27	1.086322
C7	C11	1.476933
C7	C8	1.526990
C8	C12	1.479332
C8	H28	1.083480
C9	H31	1.091268
C9	H30	1.091048
C9	H29	1.090756
C10	H33	1.091008
C10	H34	1.085333
C10	H32	1.091732
C11	C13	1.325177
C11	H35	1.082021
C14	H37	1.090378
C14	H36	1.092090
C14	C15	1.502963
C15	C17	1.387934
C15	C16	1.388974
C16	H38	1.083266
C16	C18	1.386806
C17	H39	1.081936
C17	C19	1.385580
C18	C20	1.390030
C19	H40	1.081946
C19	C20	1.385237
C20	H41	1.081945
C21	C22	1.387083
C21	C23	1.389875
C22	H42	1.082056
C22	C24	1.386634
C23	H43	1.081998
C23	C25	1.385939
C24	H44	1.082031
C24	C26	1.386471
C25	H45	1.082025
C25	C26	1.387705
C26	H46	1.081549

Total SCF energy

	Value	Units
Total Energy	-1958.42233283	Eh
Nuclear Repulsion	2672.17740259	Eh
Electronic Energy	-4630.59973542	Eh
One Electron Energy	-7998.29315763	Eh
Two Electron Energy	3367.69342220	Eh
Potential Energy	-3911.05951286	Eh
Kinetic Energy	1952.63718003	Eh
Virial Ratio	2.00296274
Dispersion correction	-0.026894941	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.61385	-0.95485	-0.34100
y	16.49957	-15.86671	0.63286
z	1.85100	-1.67294	0.17806
μ [Debye]			1.88248

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42233283	Eh
Final Single Point Energy	-1958.44922777
Nuclear Repulsion	2672.17740259	Eh
Dispersion correction	-0.026894941	Eh

Report data

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