Permethrin_trans_CONF144_gas

Title:	Permethrin_trans_CONF144_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/418027
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_CONF144_gas
Cl	5.016381	-2.379875	-0.137217
Cl	4.779442	-5.254637	-0.181762
O	-1.149850	-1.606675	1.055054
O	0.421004	-0.143818	0.421235
O	-2.829306	3.597014	-0.574736
C	0.873625	-2.245124	-1.856419
C	1.930583	-2.403905	-0.800964
C	0.467459	-2.388687	-0.405068
C	0.531936	-3.407668	-2.758157
C	0.771388	-0.911878	-2.557084
C	2.693476	-3.647761	-0.639477
C	-0.055400	-1.246607	0.380068
C	3.987602	-3.737147	-0.357211
C	-1.822557	-0.588890	1.799411
C	-2.698049	0.253693	0.915388
C	-2.339387	1.558020	0.607261
C	-3.866877	-0.284222	0.383940
C	-3.159346	2.325852	-0.211369
C	-4.668798	0.482869	-0.443743
C	-4.324625	1.793027	-0.740007
C	-2.327257	4.460195	0.355615
C	-1.321546	5.323301	-0.054573
C	-2.829115	4.527581	1.649966
C	-0.819596	6.260162	0.835368
C	-2.310990	5.463142	2.531718
C	-1.306612	6.332490	2.131858
H	2.465891	-1.492601	-0.560187
H	0.026877	-3.344818	-0.145304
H	-0.458966	-3.266120	-3.191953
H	1.247243	-3.480858	-3.578865
H	0.522139	-4.366583	-2.241231
H	1.092996	-0.079309	-1.937641
H	1.393411	-0.923410	-3.453555
H	-0.256295	-0.718119	-2.869853
H	2.165063	-4.586507	-0.750645
H	-2.425764	-1.134129	2.525324
H	-1.106957	0.026578	2.346823
H	-1.414475	1.967955	0.993088
H	-4.149791	-1.302754	0.619239
H	-5.579005	0.065838	-0.853742
H	-4.950331	2.403856	-1.377322
H	-0.941746	5.257302	-1.065511
H	-3.620761	3.861219	1.967470
H	-0.035696	6.932295	0.512245
H	-2.704422	5.515276	3.538410
H	-0.908489	7.061460	2.824518

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	1.717257
Cl2	C13	1.720630
O3	C14	1.429157
O3	C12	1.335319
O4	C12	1.201998
O5	C21	1.364803
O5	C18	1.362650
C6	C10	1.509612
C6	C9	1.510428
C6	C7	1.502117
C6	C8	1.513936
C7	C11	1.468081
C7	C8	1.515816
C7	H27	1.083976
C8	H28	1.084332
C8	C12	1.481272
C9	H30	1.091138
C9	H29	1.090918
C9	H31	1.089416
C10	H34	1.091558
C10	H32	1.086422
C10	H33	1.091195
C11	H35	1.082969
C11	C13	1.327564
C14	H37	1.091121
C14	C15	1.502641
C14	H36	1.089997
C15	C16	1.387389
C15	C17	1.392102
C16	H38	1.082761
C16	C18	1.389983
C17	H39	1.082965
C17	C19	1.384401
C18	C20	1.386086
C19	C20	1.386630
C19	H40	1.081892
C20	H41	1.082031
C21	C23	1.389873
C21	C22	1.387321
C22	H42	1.081942
C22	C24	1.386239
C23	H43	1.082382
C23	C25	1.386079
C24	H44	1.081975
C24	C26	1.386832
C25	H45	1.082098
C25	C26	1.387238
C26	H46	1.081516

Total SCF energy

	Value	Units
Total Energy	-1958.42682724	Eh
Nuclear Repulsion	2438.29185131	Eh
Electronic Energy	-4396.71867854	Eh
One Electron Energy	-7529.88317302	Eh
Two Electron Energy	3133.16449448	Eh
Potential Energy	-3911.04845010	Eh
Kinetic Energy	1952.62162286	Eh
Virial Ratio	2.00297303
Dispersion correction	-0.021687214	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-31.59222	30.54071	-1.05152
y	18.87057	-19.15829	-0.28772
z	-6.07259	6.06938	-0.00320
μ [Debye]			2.77100

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42682724	Eh
Final Single Point Energy	-1958.44851445
Nuclear Repulsion	2438.29185131	Eh
Dispersion correction	-0.021687214	Eh

Report data

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