Permethrin_trans_CONF130_gas

Title:	Permethrin_trans_CONF130_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411220
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_CONF130_gas
Cl	3.929363	-4.488450	0.817768
Cl	4.065454	-5.869701	-1.710875
O	-1.565532	-1.641112	-0.497919
O	-0.018918	-1.343797	1.097660
O	-1.246536	3.437822	1.242728
C	1.838571	-1.171000	-1.411927
C	2.028292	-2.484506	-0.708296
C	0.635376	-2.034210	-1.091830
C	2.185954	-1.038285	-2.875633
C	2.110411	0.091753	-0.629895
C	2.614774	-3.650106	-1.380075
C	-0.316924	-1.640410	-0.029452
C	3.424851	-4.542236	-0.823154
C	-2.602926	-1.135024	0.349142
C	-2.776189	0.342904	0.140507
C	-1.978262	1.250518	0.828896
C	-3.717320	0.811837	-0.768778
C	-2.109112	2.610570	0.589236
C	-3.851512	2.173554	-0.990636
C	-3.048407	3.081853	-0.321007
C	-1.665561	4.673344	1.644777
C	-2.848523	4.847347	2.352255
C	-0.841598	5.754905	1.373000
C	-3.200948	6.115820	2.784040
C	-1.202685	7.017991	1.817409
C	-2.383348	7.205585	2.519355
H	2.245297	-2.399945	0.350224
H	0.179419	-2.519988	-1.947365
H	1.665879	-0.181333	-3.306033
H	3.257426	-0.876807	-3.004048
H	1.908247	-1.910586	-3.466246
H	1.467202	0.905205	-0.970917
H	1.957891	-0.027938	0.439198
H	3.145555	0.399729	-0.785639
H	2.374051	-3.811944	-2.423460
H	-3.502577	-1.670885	0.047735
H	-2.397293	-1.371144	1.393668
H	-1.244696	0.906942	1.546516
H	-4.345881	0.112574	-1.305995
H	-4.584392	2.535663	-1.699316
H	-3.150653	4.142778	-0.508813
H	-3.484843	3.998875	2.569424
H	0.077404	5.600051	0.823205
H	-4.120042	6.250107	3.338873
H	-0.556625	7.860026	1.607089
H	-2.663108	8.192402	2.862066

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	1.717571
Cl2	C13	1.720635
O3	C14	1.431721
O3	C12	1.333598
O4	C12	1.202983
O5	C18	1.362144
O5	C21	1.365189
C6	C9	1.510206
C6	C10	1.509972
C6	C8	1.515015
C6	C7	1.502128
C7	C8	1.513301
C7	H27	1.083839
C7	C11	1.467607
C8	C12	1.480068
C8	H28	1.084351
C9	H30	1.091154
C9	H29	1.090912
C9	H31	1.089428
C10	H34	1.091159
C10	H33	1.086530
C10	H32	1.091658
C11	H35	1.082955
C11	C13	1.327510
C14	H36	1.089663
C14	H37	1.090446
C14	C15	1.502604
C15	C16	1.390802
C15	C17	1.390117
C16	C18	1.387191
C16	H38	1.082193
C17	C19	1.386182
C17	H39	1.082894
C18	C20	1.390297
C19	H40	1.081880
C19	C20	1.385059
C20	H41	1.082260
C21	C23	1.386561
C21	C22	1.389317
C22	C24	1.385520
C22	H42	1.082576
C23	H43	1.082044
C23	C25	1.386820
C24	C26	1.387846
C24	H44	1.081946
C25	C26	1.386321
C25	H45	1.081966
C26	H46	1.081445

Total SCF energy

	Value	Units
Total Energy	-1958.42651750	Eh
Nuclear Repulsion	2418.85072799	Eh
Electronic Energy	-4377.27724550	Eh
One Electron Energy	-7490.91958978	Eh
Two Electron Energy	3113.64234429	Eh
Potential Energy	-3911.05082933	Eh
Kinetic Energy	1952.62431183	Eh
Virial Ratio	2.00297149
Dispersion correction	-0.021778020	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-22.37799	21.37895	-0.99904
y	38.17792	-37.19345	0.98447
z	-4.33175	3.50031	-0.83144
μ [Debye]			4.14442

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.4265175	Eh
Final Single Point Energy	-1958.44829552
Nuclear Repulsion	2418.85072799	Eh
Dispersion correction	-0.021778020	Eh

Report data

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