Permethrin_cis_CONF58_gas

Title:	Permethrin_cis_CONF58_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/411291
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H20Cl2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
Permethrin_cis_CONF58_gas
Cl	-3.195717	0.885324	3.109191
Cl	-2.714428	-1.542011	1.634767
O	1.338914	2.815309	-0.806630
O	-0.034637	1.199823	-1.508227
O	2.935676	-2.613534	-0.135571
C	-2.311405	3.128629	-0.646168
C	-2.007471	2.326132	0.584012
C	-0.877492	3.012213	-0.181944
C	-2.949116	4.480227	-0.420030
C	-2.799977	2.458898	-1.906875
C	-2.131116	0.863739	0.625991
C	0.147656	2.225840	-0.904616
C	-2.617679	0.177273	1.652202
C	2.460607	2.128547	-1.374964
C	2.953265	1.039618	-0.465233
C	2.682917	-0.291966	-0.753193
C	3.672036	1.368955	0.679026
C	3.126507	-1.288760	0.107661
C	4.117338	0.368249	1.526769
C	3.843746	-0.961146	1.250244
C	1.821025	-3.048614	-0.795806
C	2.001310	-4.025238	-1.764291
C	0.546844	-2.593756	-0.479461
C	0.898918	-4.552793	-2.418575
C	-0.545128	-3.122154	-1.150027
C	-0.377092	-4.100018	-2.119726
H	-2.238929	2.818062	1.521485
H	-0.475824	3.889803	0.310647
H	-2.717707	5.159133	-1.242421
H	-4.034474	4.386635	-0.359270
H	-2.604932	4.947917	0.503190
H	-3.879522	2.314105	-1.843617
H	-2.603206	3.096407	-2.770271
H	-2.342853	1.495065	-2.105347
H	-1.796814	0.289765	-0.227126
H	2.212810	1.738137	-2.363058
H	3.218880	2.901901	-1.494492
H	2.118286	-0.544012	-1.641459
H	3.885446	2.406360	0.904869
H	4.679837	0.622082	2.415373
H	4.185320	-1.748716	1.908791
H	3.001215	-4.370391	-1.992357
H	0.401460	-1.839866	0.283707
H	1.042576	-5.317986	-3.169977
H	-1.536689	-2.768911	-0.900707
H	-1.235800	-4.509192	-2.634420

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	1.719965
Cl2	C13	1.722092
O3	C12	1.332730
O3	C14	1.432774
O4	C12	1.204279
O5	C18	1.360369
O5	C21	1.366621
C6	C9	1.511500
C6	C10	1.508849
C6	C7	1.499907
C6	C8	1.511676
C7	C8	1.527825
C7	H27	1.083708
C7	C11	1.468211
C8	C12	1.480394
C8	H28	1.083581
C9	H30	1.091079
C9	H29	1.091233
C9	H31	1.090657
C10	H32	1.091047
C10	H33	1.091141
C10	H34	1.085047
C11	C13	1.327060
C11	H35	1.081209
C14	C15	1.502028
C14	H37	1.089652
C14	H36	1.090941
C15	C17	1.390835
C15	C16	1.388929
C16	H38	1.082290
C16	C18	1.389763
C17	C19	1.385054
C17	H39	1.082940
C18	C20	1.388257
C19	H40	1.081875
C19	C20	1.385139
C20	H41	1.081954
C21	C23	1.389427
C21	C22	1.387177
C22	H42	1.082107
C22	C24	1.386243
C23	H43	1.082549
C23	C25	1.386097
C24	H44	1.082018
C24	C26	1.386549
C25	H45	1.081727
C25	C26	1.387361
C26	H46	1.081533

Total SCF energy

	Value	Units
Total Energy	-1958.42611384	Eh
Nuclear Repulsion	2605.44444134	Eh
Electronic Energy	-4563.87055518	Eh
One Electron Energy	-7864.33810042	Eh
Two Electron Energy	3300.46754524	Eh
Potential Energy	-3911.04283579	Eh
Kinetic Energy	1952.61672195	Eh
Virial Ratio	2.00297518
Dispersion correction	-0.024620988	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.41902	-7.36034	0.05868
y	14.55787	-13.34747	1.21040
z	-20.64321	20.24942	-0.39378
μ [Debye]			3.23875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1958.42611384	Eh
Final Single Point Energy	-1958.45073483
Nuclear Repulsion	2605.44444134	Eh
Dispersion correction	-0.024620988	Eh

Report data

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