Tralomethrin_CONF14_gas

Title:	Tralomethrin_CONF14_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/407764
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_CONF14_gas
Br	3.862427	-1.073134	0.167604
Br	1.709648	1.589791	0.400983
Br	-0.460333	-0.281610	1.674529
Br	2.339720	0.037238	3.058979
O	-2.239290	-2.742664	-0.815259
O	-1.348717	-1.177518	-2.144553
O	-3.757403	2.690189	-0.563426
N	-4.316136	-2.090569	-3.496811
C	1.330693	-2.780945	-1.543001
C	1.217103	-1.531192	-0.732373
C	0.067199	-2.509824	-0.751287
C	1.954752	-1.288747	0.550701
C	2.158807	-3.947384	-1.056586
C	1.343592	-2.629545	-3.044617
C	-1.209111	-2.052786	-1.338414
C	1.446037	-0.072745	1.347080
C	-3.550849	-2.224141	-1.003385
C	-3.739154	-0.947149	-0.218951
C	-3.929193	-2.121573	-2.416001
C	-3.700088	0.300187	-0.820188
C	-3.883079	-1.057882	1.161213
C	-3.778028	1.442455	-0.030193
C	-3.982542	0.086203	1.935230
C	-3.919492	1.339428	1.345822
C	-2.895566	2.986316	-1.585398
C	-1.612896	2.458657	-1.650869
C	-3.338332	3.890573	-2.539034
C	-0.777398	2.839388	-2.688801
C	-2.486524	4.270694	-3.564148
C	-1.205816	3.744912	-3.647615
H	1.056223	-0.639624	-1.330630
H	-0.051803	-3.134443	0.126998
H	1.881281	-2.154809	1.213623
H	1.775281	-4.875603	-1.482406
H	3.197570	-3.840694	-1.368493
H	2.149674	-4.061890	0.027564
H	2.367595	-2.471575	-3.385764
H	0.968428	-3.533978	-3.525870
H	0.742314	-1.792811	-3.391706
H	-4.194836	-2.997509	-0.577420
H	-3.594241	0.388671	-1.893920
H	-3.918844	-2.033342	1.630518
H	-4.101495	0.004870	3.007361
H	-3.980556	2.238717	1.943926
H	-1.262888	1.755714	-0.906657
H	-4.340641	4.292387	-2.471213
H	0.218802	2.420403	-2.741769
H	-2.832791	4.976384	-4.307514
H	-0.547563	4.037279	-4.454339

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	1.957671
Br2	C16	1.930963
Br3	C16	1.945532
Br4	C16	1.934261
O5	C15	1.345694
O5	C17	1.422830
O6	C15	1.198100
O7	C25	1.369263
O7	C22	1.357057
N8	C19	1.148406
C9	C10	1.493955
C9	C14	1.509284
C9	C11	1.515498
C9	C13	1.510944
C10	H31	1.085674
C10	C12	1.499728
C10	C11	1.510085
C11	C15	1.477352
C11	H32	1.084295
C12	C16	1.540023
C12	H33	1.093127
C13	H35	1.089815
C13	H36	1.090218
C13	H34	1.090874
C14	H37	1.090834
C14	H39	1.087258
C14	H38	1.091032
C17	H40	1.092824
C17	C19	1.465997
C17	C18	1.510465
C18	C21	1.392059
C18	C20	1.385229
C20	H41	1.082559
C20	C22	1.391022
C21	H42	1.083074
C21	C23	1.384892
C22	C24	1.387099
C23	H43	1.081772
C23	C24	1.386344
C24	H44	1.081748
C25	C27	1.386775
C25	C26	1.388507
C26	H45	1.081890
C26	C28	1.385755
C27	H46	1.081979
C27	C29	1.385975
C28	C30	1.386665
C28	H47	1.082021
C29	H48	1.081893
C29	C30	1.386949
C30	H49	1.081471

Total SCF energy

	Value	Units
Total Energy	-11427.11083722	Eh
Nuclear Repulsion	6008.46866355	Eh
Electronic Energy	-17435.57950077	Eh
One Electron Energy	-27847.66857705	Eh
Two Electron Energy	10412.08907628	Eh
Potential Energy	-22834.83050694	Eh
Kinetic Energy	11407.71966971	Eh
Virial Ratio	2.00169983
Dispersion correction	-0.035690998	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-83.22484	83.76776	0.54292
y	-14.32744	13.47910	-0.84834
z	-70.94523	72.14926	1.20403
μ [Debye]			3.99000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.11083722	Eh
Final Single Point Energy	-11427.14652822
Nuclear Repulsion	6008.46866355	Eh
Dispersion correction	-0.035690998	Eh

Report data

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