Permethrin_trans_CONF69_gas

Title:	Permethrin_trans_CONF69_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411110
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_CONF69_gas
Cl	3.364630	-4.276540	1.237522
Cl	4.724505	-4.782035	-1.256112
O	-1.651040	-1.420636	-1.662326
O	-1.058679	-1.873976	0.448354
O	-2.123347	3.458713	-0.566171
C	1.636766	-0.638893	-0.678699
C	1.767060	-2.110895	-0.398949
C	0.617639	-1.609809	-1.240222
C	2.554076	0.018617	-1.681949
C	1.275418	0.269513	0.471635
C	2.807349	-2.933675	-1.028971
C	-0.757968	-1.666100	-0.694518
C	3.526796	-3.870234	-0.423137
C	-3.005739	-1.271584	-1.257365
C	-3.242921	0.008252	-0.502976
C	-2.561067	1.168963	-0.849952
C	-4.165015	0.042870	0.533062
C	-2.800394	2.345744	-0.159377
C	-4.412721	1.230151	1.205537
C	-3.734375	2.388937	0.868878
C	-1.564457	4.286524	0.362652
C	-1.559780	5.644747	0.077240
C	-0.973226	3.809942	1.527007
C	-0.962833	6.528454	0.962451
C	-0.387133	4.707323	2.406746
C	-0.379162	6.067000	2.133038
H	1.487514	-2.404555	0.606359
H	0.681503	-1.769903	-2.311153
H	2.750507	-0.600927	-2.556227
H	2.114269	0.950828	-2.039467
H	3.515048	0.258335	-1.224110
H	0.738937	1.150986	0.113346
H	0.657046	-0.218835	1.220765
H	2.185211	0.616089	0.964382
H	3.013107	-2.779434	-2.081083
H	-3.572575	-1.274440	-2.189685
H	-3.332350	-2.128521	-0.663726
H	-1.833484	1.171722	-1.652062
H	-4.682672	-0.861562	0.826498
H	-5.135624	1.252390	2.010115
H	-3.925492	3.312120	1.400418
H	-2.020946	5.998539	-0.835484
H	-0.968127	2.750256	1.748816
H	-0.962489	7.586573	0.736379
H	0.072059	4.334304	3.312792
H	0.079953	6.760126	2.824568

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	1.717315
Cl2	C13	1.720388
O3	C12	1.339583
O3	C14	1.421766
O4	C12	1.199915
O5	C18	1.364762
O5	C21	1.363943
C6	C7	1.504003
C6	C8	1.515456
C6	C10	1.509650
C6	C9	1.510062
C7	C11	1.468365
C7	H27	1.083986
C7	C8	1.509966
C8	C12	1.480965
C8	H28	1.084713
C9	H30	1.090993
C9	H31	1.091123
C9	H29	1.089395
C10	H33	1.087227
C10	H34	1.091164
C10	H32	1.092327
C11	C13	1.327321
C11	H35	1.083082
C14	H37	1.092439
C14	H36	1.091115
C14	C15	1.504440
C15	C17	1.387383
C15	C16	1.390168
C16	H38	1.082943
C16	C18	1.385274
C17	C19	1.386801
C17	H39	1.082622
C18	C20	1.389782
C19	H40	1.081864
C19	C20	1.384297
C20	H41	1.082279
C21	C22	1.387895
C21	C23	1.390110
C22	H42	1.082085
C22	C24	1.385959
C23	H43	1.082663
C23	C25	1.386628
C24	H44	1.082000
C24	C26	1.387042
C25	H45	1.082090
C25	C26	1.386976
C26	H46	1.081399

Total SCF energy

	Value	Units
Total Energy	-1958.42589256	Eh
Nuclear Repulsion	2485.69791083	Eh
Electronic Energy	-4444.12380340	Eh
One Electron Energy	-7624.44741633	Eh
Two Electron Energy	3180.32361293	Eh
Potential Energy	-3911.04444191	Eh
Kinetic Energy	1952.61854935	Eh
Virial Ratio	2.00297413
Dispersion correction	-0.023444213	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-19.67581	19.23804	-0.43777
y	34.81488	-33.95729	0.85758
z	0.58115	-0.92488	-0.34373
μ [Debye]			2.59867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42589256	Eh
Final Single Point Energy	-1958.44933678
Nuclear Repulsion	2485.69791083	Eh
Dispersion correction	-0.023444213	Eh

Report data

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