Tralomethrin_CONF117_water

Title:	Tralomethrin_CONF117_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/464752
Program:	Orca 5.0.2 - RELEASE
Author:	Alcamí, Manuel
Formula:	C22H19Br4NO3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
Tralomethrin_CONF117_water
Br	4.172889	-2.275065	1.314053
Br	1.764794	-4.205891	-0.220164
Br	0.871601	-1.712995	-1.911178
Br	3.821774	-2.737808	-2.082780
O	-1.363232	0.915362	0.424624
O	-1.348797	-1.011365	1.552585
O	-5.328274	4.964603	1.045117
N	-3.702033	-1.051361	-1.038572
C	1.632038	-0.038143	2.157874
C	1.578221	-1.182660	1.198104
C	0.720982	0.031865	0.941815
C	2.702013	-1.512132	0.261261
C	2.789717	0.930331	2.146371
C	1.065739	-0.259011	3.537684
C	-0.741323	-0.109715	1.031034
C	2.328546	-2.478746	-0.876394
C	-2.786045	0.905853	0.439884
C	-3.274562	2.221491	-0.107755
C	-3.283080	-0.203709	-0.383179
C	-4.045656	3.038047	0.704101
C	-2.956940	2.611767	-1.404154
C	-4.519063	4.247405	0.210773
C	-3.431228	3.823367	-1.879320
C	-4.217880	4.645813	-1.084089
C	-5.347844	6.337806	0.996609
C	-6.586820	6.952076	1.102659
C	-4.182885	7.090704	0.918499
C	-6.659467	8.337582	1.136434
C	-4.272542	8.475125	0.939999
C	-5.505811	9.104365	1.049497
H	1.041956	-2.045649	1.580451
H	1.058494	0.726206	0.180563
H	3.102465	-0.606409	-0.202021
H	3.598216	0.570352	2.782974
H	3.194396	1.107573	1.150311
H	2.465527	1.895023	2.539067
H	1.853122	-0.627904	4.196691
H	0.696652	0.678337	3.956243
H	0.255699	-0.984885	3.559583
H	-3.164939	0.759805	1.455547
H	-4.288802	2.735863	1.715595
H	-2.355562	1.977174	-2.043193
H	-3.198354	4.133214	-2.889086
H	-4.592738	5.579496	-1.482703
H	-7.484473	6.350407	1.166824
H	-3.214651	6.611372	0.847716
H	-7.625784	8.816438	1.224793
H	-3.366605	9.063628	0.878955
H	-5.566063	10.184178	1.070532

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	1.963139
Br2	C16	1.931705
Br3	C16	1.944181
Br4	C16	1.937062
O5	C17	1.422927
O5	C15	1.343610
O6	C15	1.205825
O7	C22	1.365769
O7	C25	1.374199
N8	C19	1.150468
C9	C14	1.507764
C9	C13	1.509402
C9	C11	1.521093
C9	C10	1.494648
C10	H31	1.085596
C10	C12	1.499712
C10	C11	1.508514
C11	C15	1.471849
C11	H32	1.084218
C12	H33	1.093310
C12	C16	1.538856
C13	H35	1.089640
C13	H36	1.090844
C13	H34	1.090192
C14	H38	1.090889
C14	H37	1.091029
C14	H39	1.087905
C17	C18	1.506473
C17	H40	1.093829
C17	C19	1.468198
C18	C20	1.385807
C18	C21	1.390629
C20	H41	1.083308
C20	C22	1.389256
C21	C23	1.385174
C21	H42	1.082929
C22	C24	1.387843
C23	C24	1.388392
C23	H43	1.081602
C24	H44	1.082209
C25	C27	1.389275
C25	C26	1.386952
C26	C28	1.387820
C26	H45	1.082545
C27	H46	1.082703
C27	C29	1.387488
C28	C30	1.387961
C28	H47	1.082072
C29	C30	1.388843
C29	H48	1.082028
C30	H49	1.081697

Solvation input


CPCM Dielectric	-0.03939766Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
Br	3.0600
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-11427.13122220	Eh
Nuclear Repulsion	5384.31929682	Eh
Electronic Energy	-16811.45051902	Eh
One Electron Energy	-26599.87723903	Eh
Two Electron Energy	9788.42672001	Eh
Potential Energy	-22834.77651411	Eh
Kinetic Energy	11407.64529191	Eh
Virial Ratio	2.00170815
Dispersion correction	-0.028106553	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-123.20904	124.18819	0.97915
y	155.07182	-151.31352	3.75830
z	46.75063	-45.98571	0.76492
μ [Debye]			10.06137

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.1312222	Eh
Final Single Point Energy	-11427.15932876
CPCM Dielectric	-0.03939766	Eh
Nuclear Repulsion	5384.31929682	Eh
Dispersion correction	-0.028106553	Eh

Report data

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