Permethrin_trans_CONF74_gas

Title:	Permethrin_trans_CONF74_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/461256
Program:	Orca 5.0.3 - RELEASE
Author:	Alcamí, Manuel
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_trans_CONF74_gas
Cl	2.000432	0.336429	-2.501225
Cl	4.227201	0.990217	-0.789189
O	-1.571637	-2.092090	-0.381553
O	-1.783193	-1.872147	1.835343
O	-2.049257	2.903713	-0.445886
C	1.251608	-3.143238	0.342800
C	1.278391	-1.772318	-0.273743
C	0.392532	-2.044401	0.927660
C	2.403679	-3.605893	1.204033
C	0.644723	-4.267653	-0.460702
C	2.433772	-0.878029	-0.135917
C	-1.088911	-1.995985	0.865595
C	2.824435	0.022856	-1.028108
C	-2.970269	-1.923206	-0.553693
C	-3.406397	-0.490499	-0.398758
C	-2.500126	0.549746	-0.527510
C	-4.744872	-0.208031	-0.151207
C	-2.923424	1.861995	-0.358349
C	-5.165826	1.106277	-0.034902
C	-4.258131	2.150628	-0.122711
C	-0.810944	2.768182	0.118585
C	0.274765	3.261501	-0.587550
C	-0.635150	2.193214	1.372365
C	1.543599	3.182584	-0.034365
C	0.639908	2.113496	1.908989
C	1.733957	2.604161	1.210987
H	0.752694	-1.693892	-1.217146
H	0.745342	-1.657804	1.877127
H	2.789890	-2.826125	1.859147
H	2.086011	-4.430370	1.843786
H	3.229845	-3.962261	0.586584
H	1.424020	-4.760277	-1.043927
H	0.200849	-5.017843	0.196155
H	-0.121069	-3.932574	-1.154738
H	3.033339	-0.951782	0.762518
H	-3.168377	-2.272129	-1.568446
H	-3.527339	-2.562370	0.135439
H	-1.456908	0.353683	-0.741552
H	-5.458013	-1.015321	-0.037664
H	-6.208389	1.322361	0.156665
H	-4.573969	3.177989	-0.000060
H	0.122277	3.701587	-1.563977
H	-1.482172	1.806654	1.924401
H	2.390401	3.560455	-0.590855
H	0.773242	1.666479	2.885585
H	2.727689	2.534210	1.631703

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	1.716794
Cl2	C13	1.720646
O3	C14	1.419269
O3	C12	1.340760
O4	C12	1.199072
O5	C18	1.362720
O5	C21	1.367631
C6	C7	1.503418
C6	C10	1.509382
C6	C8	1.512453
C6	C9	1.510973
C7	H27	1.082828
C7	C8	1.517282
C7	C11	1.467533
C8	H28	1.084168
C8	C12	1.483533
C9	H31	1.091234
C9	H30	1.090853
C9	H29	1.089207
C10	H32	1.090932
C10	H34	1.086463
C10	H33	1.091453
C11	H35	1.082638
C11	C13	1.326731
C14	C15	1.505610
C14	H36	1.091200
C14	H37	1.092593
C15	C17	1.390174
C15	C16	1.385646
C16	H38	1.082847
C16	C18	1.389170
C17	H39	1.083134
C17	C19	1.384967
C18	C20	1.385741
C19	H40	1.081817
C19	C20	1.386467
C20	H41	1.081789
C21	C22	1.385913
C21	C23	1.390488
C22	C24	1.386428
C22	H42	1.081822
C23	H43	1.082413
C23	C25	1.385674
C24	C26	1.386258
C24	H44	1.081453
C25	C26	1.387408
C25	H45	1.082285
C26	H46	1.081387

Total SCF energy

	Value	Units
Total Energy	-1958.42269110	Eh
Nuclear Repulsion	2704.73659433	Eh
Electronic Energy	-4663.15928543	Eh
One Electron Energy	-8062.67899569	Eh
Two Electron Energy	3399.51971026	Eh
Potential Energy	-3911.05173084	Eh
Kinetic Energy	1952.62903975	Eh
Virial Ratio	2.00296710
Dispersion correction	-0.028787596	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.62825	12.78406	0.15581
y	-18.97680	17.93084	-1.04596
z	12.27535	-12.40056	-0.12521
μ [Debye]			2.70673

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4226911	Eh
Final Single Point Energy	-1958.45147869
Nuclear Repulsion	2704.73659433	Eh
Dispersion correction	-0.028787596	Eh

Report data

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