Permethrin_trans_CONF33_gas

Title:	Permethrin_trans_CONF33_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/417972
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_CONF33_gas
Cl	1.899299	0.363765	-2.317896
Cl	4.425806	0.638044	-0.951747
O	-1.415106	-2.284592	0.200215
O	-1.022816	-2.081662	2.398787
O	-2.283379	2.894747	0.737882
C	1.374220	-3.506663	-0.004524
C	1.419598	-2.044582	-0.345330
C	0.802429	-2.501442	0.967556
C	2.631364	-4.212634	0.449416
C	0.490879	-4.402043	-0.840127
C	2.658959	-1.261754	-0.307404
C	-0.629936	-2.275019	1.279845
C	2.949874	-0.234820	-1.095871
C	-2.803046	-1.970629	0.348915
C	-3.070656	-0.574657	-0.135097
C	-2.535396	0.510443	0.551676
C	-3.840362	-0.358184	-1.270421
C	-2.756100	1.798110	0.085227
C	-4.077181	0.934811	-1.714619
C	-3.528585	2.016363	-1.048677
C	-1.009619	2.900188	1.232935
C	-0.807054	3.538089	2.447818
C	0.060317	2.352493	0.535360
C	0.475720	3.632042	2.964641
C	1.336457	2.448383	1.067916
C	1.551472	3.085884	2.281021
H	0.703558	-1.734426	-1.096455
H	1.408458	-2.339048	1.851602
H	3.248064	-4.489634	-0.406848
H	3.245069	-3.614868	1.122059
H	2.373301	-5.128044	0.983401
H	1.079123	-4.832894	-1.651813
H	0.101796	-5.227718	-0.241740
H	-0.351578	-3.881083	-1.284754
H	3.406013	-1.522397	0.431824
H	-3.344448	-2.695593	-0.259526
H	-3.111340	-2.097547	1.387054
H	-1.957309	0.353874	1.454745
H	-4.257323	-1.199336	-1.810112
H	-4.680649	1.101202	-2.596935
H	-3.695082	3.028206	-1.393653
H	-1.651746	3.959773	2.976446
H	-0.091807	1.861822	-0.417383
H	0.631058	4.131008	3.912112
H	2.171321	2.031435	0.520937
H	2.550850	3.159369	2.687777

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	1.719115
Cl2	C13	1.720767
O3	C12	1.334985
O3	C14	1.430756
O4	C12	1.201571
O5	C18	1.360895
O5	C21	1.366591
C6	C8	1.510746
C6	C9	1.511578
C6	C7	1.501962
C6	C10	1.510043
C7	H27	1.083097
C7	C8	1.520950
C7	C11	1.466381
C8	H28	1.084057
C8	C12	1.483395
C9	H31	1.090739
C9	H30	1.089223
C9	H29	1.090979
C10	H33	1.091417
C10	H32	1.091099
C10	H34	1.085738
C11	H35	1.082812
C11	C13	1.326991
C14	H37	1.090360
C14	H36	1.090362
C14	C15	1.501539
C15	C16	1.391259
C15	C17	1.388621
C16	C18	1.387217
C16	H38	1.083620
C17	H39	1.082894
C17	C19	1.387527
C18	C20	1.389282
C19	H40	1.081823
C19	C20	1.383543
C20	H41	1.081922
C21	C22	1.387044
C21	C23	1.389728
C22	H42	1.082021
C22	C24	1.386161
C23	H43	1.082413
C23	C25	1.386126
C24	C26	1.386675
C24	H44	1.082034
C25	C26	1.387178
C25	H45	1.081679
C26	H46	1.081484

Total SCF energy

	Value	Units
Total Energy	-1958.42336114	Eh
Nuclear Repulsion	2639.46689821	Eh
Electronic Energy	-4597.89025935	Eh
One Electron Energy	-7931.87397002	Eh
Two Electron Energy	3333.98371067	Eh
Potential Energy	-3911.03947261	Eh
Kinetic Energy	1952.61611146	Eh
Virial Ratio	2.00297409
Dispersion correction	-0.025774072	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.07391	12.16466	0.09075
y	-18.95568	17.92851	-1.02716
z	8.85841	-9.38760	-0.52919
μ [Debye]			2.94601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42336114	Eh
Final Single Point Energy	-1958.44913522
Nuclear Repulsion	2639.46689821	Eh
Dispersion correction	-0.025774072	Eh

Report data

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