Tralomethrin_CONF17_gas

Title:	Tralomethrin_CONF17_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407761
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_CONF17_gas
Br	3.520188	-2.132248	-0.728337
Br	1.144560	0.039113	-1.935694
Br	0.357196	0.789822	1.006179
Br	3.298687	1.236353	0.017692
O	-1.884267	-2.535218	0.621401
O	-1.877627	-1.779581	2.727683
O	-3.814209	2.637617	1.304997
N	-4.297853	-3.723073	-1.280042
C	0.964079	-3.587886	1.200661
C	0.959364	-2.286959	0.463939
C	0.179375	-2.415191	1.752580
C	2.127565	-1.348712	0.401715
C	2.161830	-3.998819	2.026384
C	0.274674	-4.764347	0.552604
C	-1.285692	-2.218760	1.782050
C	1.769809	0.058997	-0.110623
C	-3.224562	-2.080941	0.445013
C	-3.215221	-0.655273	-0.048304
C	-3.822980	-3.001047	-0.523712
C	-3.526235	0.371448	0.828977
C	-2.807387	-0.371142	-1.346326
C	-3.451433	1.692746	0.400355
C	-2.737573	0.946347	-1.760783
C	-3.061260	1.984262	-0.900257
C	-3.390074	3.931331	1.163838
C	-2.041574	4.246491	1.055597
C	-4.348921	4.931479	1.189873
C	-1.659887	5.575653	0.968840
C	-3.952870	6.258708	1.112653
C	-2.610680	6.585936	0.996677
H	0.361116	-2.300193	-0.440943
H	0.629863	-1.965357	2.630515
H	2.580792	-1.221009	1.388007
H	2.658172	-3.160405	2.514978
H	1.851206	-4.690007	2.811053
H	2.901886	-4.505665	1.407252
H	-0.111137	-5.448257	1.310087
H	-0.551163	-4.478871	-0.093211
H	0.993104	-5.315302	-0.055752
H	-3.786353	-2.159399	1.380213
H	-3.822113	0.160088	1.848646
H	-2.558757	-1.169335	-2.033932
H	-2.432919	1.176108	-2.772716
H	-3.011845	3.007261	-1.247946
H	-1.293623	3.464397	1.038484
H	-5.394503	4.667517	1.277991
H	-0.609374	5.820186	0.884751
H	-4.701453	7.039410	1.137582
H	-2.305681	7.621542	0.932535

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	1.957127
Br2	C16	1.929304
Br3	C16	1.943406
Br4	C16	1.933934
O5	C17	1.426138
O5	C15	1.343705
O6	C15	1.198952
O7	C22	1.357485
O7	C25	1.368763
N8	C19	1.148417
C9	C10	1.495056
C9	C14	1.509741
C9	C13	1.511718
C9	C11	1.515120
C10	H31	1.084844
C10	C11	1.511761
C10	C12	1.499624
C11	C15	1.478470
C11	H32	1.084463
C12	C16	1.540170
C12	H33	1.092929
C13	H34	1.089962
C13	H36	1.089908
C13	H35	1.090841
C14	H37	1.091038
C14	H38	1.086545
C14	H39	1.090775
C17	C18	1.508635
C17	H40	1.093784
C17	C19	1.463942
C18	C20	1.385824
C18	C21	1.389935
C20	C22	1.391093
C20	H41	1.082563
C21	C23	1.382905
C21	H42	1.082465
C22	C24	1.388815
C23	H43	1.081486
C23	C24	1.386559
C24	H44	1.081599
C25	C27	1.385771
C25	C26	1.389062
C26	C28	1.385599
C26	H45	1.082310
C27	C29	1.387212
C27	H46	1.081981
C28	H47	1.081871
C28	C30	1.387607
C29	H48	1.081894
C29	C30	1.386363
C30	H49	1.081489

Total SCF energy

	Value	Units
Total Energy	-11427.11114761	Eh
Nuclear Repulsion	5925.33381908	Eh
Electronic Energy	-17352.44496670	Eh
One Electron Energy	-27680.92699778	Eh
Two Electron Energy	10328.48203108	Eh
Potential Energy	-22834.83976384	Eh
Kinetic Energy	11407.72861623	Eh
Virial Ratio	2.00169907
Dispersion correction	-0.034509502	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-94.15437	95.06444	0.91007
y	-1.78231	2.59919	0.81688
z	30.64977	-30.28636	0.36341
μ [Debye]			3.24276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11114761	Eh
Final Single Point Energy	-11427.14565712
Nuclear Repulsion	5925.33381908	Eh
Dispersion correction	-0.034509502	Eh

Report data

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