Tralomethrin_CONF82_octanol

Title:	Tralomethrin_CONF82_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/403493
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF82_octanol
Br	3.623829	-1.876270	-1.309692
Br	3.342774	0.594977	1.121607
Br	1.150613	-1.130378	2.556911
Br	3.992909	-2.339484	2.067180
O	-2.368207	-0.579046	0.628120
O	-1.174684	0.977574	-0.446204
O	-5.273220	2.756167	-2.934313
N	-4.462971	-0.410757	3.163224
C	0.161675	-1.546602	-1.769414
C	1.034064	-0.980102	-0.695671
C	-0.410661	-1.289770	-0.385084
C	2.131670	-1.764023	-0.039160
C	0.258890	-3.003332	-2.155747
C	-0.184933	-0.653069	-2.934518
C	-1.319341	-0.165831	-0.098850
C	2.631829	-1.192948	1.298783
C	-3.368232	0.392567	0.931834
C	-4.372621	0.498889	-0.189402
C	-3.984760	-0.069885	2.176457
C	-4.360685	1.627769	-0.998502
C	-5.248346	-0.549453	-0.444884
C	-5.249005	1.709868	-2.064364
C	-6.122628	-0.455655	-1.516055
C	-6.131737	0.669493	-2.324555
C	-4.841065	3.999781	-2.552030
C	-3.963904	4.658392	-3.400379
C	-5.309890	4.611983	-1.396387
C	-3.553266	5.947071	-3.088417
C	-4.879520	5.894461	-1.089579
C	-4.002561	6.566819	-1.931055
H	1.251803	0.075659	-0.822856
H	-0.614976	-2.190898	0.181403
H	1.821586	-2.795829	0.145547
H	1.027627	-3.152591	-2.914842
H	0.482015	-3.661505	-1.315969
H	-0.690323	-3.335609	-2.579422
H	-1.170970	-0.900100	-3.331841
H	-0.175555	0.405143	-2.684371
H	0.541560	-0.804920	-3.734563
H	-2.918672	1.368543	1.139201
H	-3.658725	2.426399	-0.795512
H	-5.257696	-1.431770	0.183514
H	-6.812023	-1.263567	-1.722095
H	-6.818305	0.742900	-3.158617
H	-3.611590	4.168510	-4.299498
H	-6.004694	4.099833	-0.742197
H	-2.872727	6.463434	-3.753049
H	-5.240563	6.372419	-0.188090
H	-3.675451	7.569073	-1.687477

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Br1	C12	1.963005
Br2	C16	1.932229
Br3	C16	1.944428
Br4	C16	1.938432
O5	C15	1.341399
O5	C17	1.426998
O6	C15	1.203726
O7	C25	1.370939
O7	C22	1.360933
N8	C19	1.148298
C9	C11	1.519836
C9	C13	1.510221
C9	C14	1.508644
C9	C10	1.494961
C10	H31	1.085457
C10	C11	1.509831
C10	C12	1.500093
C11	H32	1.083828
C11	C15	1.473387
C12	C16	1.538303
C12	H33	1.093111
C13	H35	1.090048
C13	H36	1.091290
C13	H34	1.090624
C14	H38	1.087416
C14	H39	1.091294
C14	H37	1.091402
C17	H40	1.094365
C17	C18	1.509063
C17	C19	1.463918
C18	C21	1.389671
C18	C20	1.388940
C20	H41	1.082480
C20	C22	1.389933
C21	H42	1.083261
C21	C23	1.385848
C22	C24	1.388991
C23	C24	1.385537
C23	H43	1.081869
C24	H44	1.082785
C25	C26	1.386678
C25	C27	1.389280
C26	C28	1.388034
C26	H45	1.082832
C27	H46	1.083058
C27	C29	1.387119
C28	C30	1.387602
C28	H47	1.082358
C29	C30	1.388958
C29	H48	1.082349
C30	H49	1.082056

Solvation input


CPCM Dielectric	-0.02914776Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.14580237	Eh
Nuclear Repulsion	5509.38210963	Eh
Electronic Energy	-16936.52791201	Eh
One Electron Energy	-26849.58857144	Eh
Two Electron Energy	9913.06065943	Eh
Potential Energy	-22834.81409868	Eh
Kinetic Energy	11407.66829630	Eh
Virial Ratio	2.00170740
Dispersion correction	-0.029031237	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-154.66778	154.36479	-0.30299
y	56.81664	-57.07591	-0.25926
z	-70.55302	68.87159	-1.68143
μ [Debye]			4.39240

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14580237	Eh
Final Single Point Energy	-11427.17483361
CPCM Dielectric	-0.02914776	Eh
Nuclear Repulsion	5509.38210963	Eh
Dispersion correction	-0.029031237	Eh

Report data

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