Tralomethrin_CONF120_octanol

Title:	Tralomethrin_CONF120_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/406439
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_CONF120_octanol
Br	4.082627	-2.080948	1.300423
Br	2.521909	-3.247903	-1.556324
Br	0.979883	-0.526497	-1.782403
Br	4.112239	-0.541967	-1.764529
O	-2.062944	-0.213121	0.890175
O	-1.592982	-2.391823	0.767022
O	-3.949070	4.339200	0.055886
N	-3.267670	-1.116292	-2.127684
C	0.873959	-1.463382	2.577070
C	1.271726	-1.757579	1.166925
C	0.105606	-0.834350	1.428021
C	2.508232	-1.213018	0.514806
C	1.664186	-0.494723	3.423701
C	0.276777	-2.595894	3.374573
C	-1.237713	-1.267672	1.007638
C	2.543212	-1.392996	-1.013555
C	-3.371479	-0.470207	0.407871
C	-4.215881	0.770881	0.561617
C	-3.299141	-0.845455	-1.011717
C	-3.692381	2.027001	0.283420
C	-5.542813	0.629252	0.942700
C	-4.510834	3.143136	0.385892
C	-6.351609	1.752950	1.026639
C	-5.848037	3.012431	0.746471
C	-4.366390	5.498138	0.655405
C	-4.529943	6.608604	-0.159692
C	-4.557520	5.590112	2.028767
C	-4.888058	7.824032	0.406517
C	-4.928077	6.808608	2.578931
C	-5.095499	7.928384	1.774779
H	0.995119	-2.755209	0.840438
H	0.287331	0.228252	1.310587
H	2.623557	-0.145893	0.725506
H	1.016156	-0.060838	4.187225
H	2.481025	-1.003924	3.936115
H	2.085677	0.332758	2.852691
H	-0.255832	-3.320531	2.761828
H	1.072086	-3.131536	3.895814
H	-0.414673	-2.215651	4.128514
H	-3.836515	-1.299968	0.948355
H	-2.659896	2.153634	-0.019224
H	-5.945815	-0.350492	1.165559
H	-7.390198	1.648376	1.311120
H	-6.496281	3.877050	0.806900
H	-4.371516	6.522197	-1.227472
H	-4.417551	4.727077	2.667868
H	-5.011272	8.690496	-0.230346
H	-5.080332	6.880932	3.648173
H	-5.381590	8.875586	2.212727

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	1.961942
Br2	C16	1.932804
Br3	C16	1.945751
Br4	C16	1.936507
O5	C15	1.344203
O5	C17	1.418088
O6	C15	1.203257
O7	C25	1.369933
O7	C22	1.362003
N8	C19	1.148793
C9	C14	1.508384
C9	C10	1.494416
C9	C13	1.509816
C9	C11	1.518671
C10	C12	1.500251
C10	H31	1.085528
C10	C11	1.510086
C11	H32	1.084407
C11	C15	1.472751
C12	H33	1.093824
C12	C16	1.539319
C13	H36	1.090152
C13	H35	1.090449
C13	H34	1.091406
C14	H38	1.091385
C14	H39	1.091382
C14	H37	1.088222
C17	C19	1.470127
C17	C18	1.508957
C17	H40	1.094022
C18	C20	1.388986
C18	C21	1.387815
C20	C22	1.387848
C20	H41	1.083353
C21	H42	1.082578
C21	C23	1.387045
C22	C24	1.391119
C23	H43	1.081911
C23	C24	1.385053
C24	H44	1.082330
C25	C26	1.387180
C25	C27	1.389645
C26	H45	1.082922
C26	C28	1.387842
C27	C29	1.387345
C27	H46	1.082992
C28	C30	1.387826
C28	H47	1.082375
C29	C30	1.388736
C29	H48	1.082447
C30	H49	1.082053

Solvation input


CPCM Dielectric	-0.03270148Eh
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	-11427.14576031	Eh
Nuclear Repulsion	5461.68192519	Eh
Electronic Energy	-16888.82768550	Eh
One Electron Energy	-26754.95764288	Eh
Two Electron Energy	9866.12995738	Eh
Potential Energy	-22834.80100755	Eh
Kinetic Energy	11407.65524724	Eh
Virial Ratio	2.00170855
Dispersion correction	-0.028404035	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-145.78366	144.75181	-1.03185
y	87.30681	-85.38285	1.92395
z	69.24186	-66.12584	3.11602
μ [Debye]			9.67084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14576031	Eh
Final Single Point Energy	-11427.17416435
CPCM Dielectric	-0.03270148	Eh
Nuclear Repulsion	5461.68192519	Eh
Dispersion correction	-0.028404035	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License