Tralomethrin_CONF38_octanol

Title:	Tralomethrin_CONF38_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/443638
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_CONF38_octanol
Br	3.787175	0.149698	1.212175
Br	2.180271	-2.898584	1.644776
Br	0.885223	-2.574625	-1.195349
Br	3.992091	-2.548044	-0.905848
O	-2.260328	-0.051910	-0.973064
O	-1.855950	-0.402253	1.195323
O	-5.322252	4.027905	-0.131876
N	-4.526614	-0.951275	-3.190755
C	0.606764	1.503270	0.585306
C	1.021985	0.070443	0.676498
C	-0.125767	0.448815	-0.227467
C	2.296135	-0.456559	0.086422
C	1.408146	2.493674	-0.224958
C	-0.030101	2.119117	1.805961
C	-1.473184	-0.040208	0.113771
C	2.345272	-1.988592	-0.051811
C	-3.589268	-0.522226	-0.789575
C	-4.469268	0.471703	-0.067762
C	-4.096466	-0.761010	-2.143082
C	-4.453537	1.806285	-0.452280
C	-5.295876	0.038580	0.958476
C	-5.265817	2.710711	0.217025
C	-6.120148	0.951242	1.600487
C	-6.103661	2.288919	1.241222
C	-4.175318	4.696980	-0.467286
C	-4.254359	5.603838	-1.514182
C	-2.991016	4.529668	0.240479
C	-3.136002	6.352039	-1.853932
C	-1.878606	5.277644	-0.117316
C	-1.943673	6.189353	-1.162800
H	0.727314	-0.405971	1.606253
H	0.078545	0.493897	-1.291089
H	2.470292	-0.035517	-0.907477
H	1.852439	2.062414	-1.121887
H	0.762818	3.311981	-0.550257
H	2.210046	2.925541	0.374762
H	0.741289	2.583045	2.423083
H	-0.738084	2.899352	1.520513
H	-0.555381	1.398568	2.428808
H	-3.595969	-1.481508	-0.261041
H	-3.819139	2.137723	-1.266333
H	-5.296453	-1.002329	1.255722
H	-6.768245	0.622153	2.401874
H	-6.735648	3.005672	1.750310
H	-5.185331	5.725401	-2.053793
H	-2.931046	3.831447	1.066470
H	-3.200029	7.060760	-2.669552
H	-0.956323	5.150898	0.435368
H	-1.072437	6.770913	-1.433813

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	1.964196
Br2	C16	1.932283
Br3	C16	1.944957
Br4	C16	1.937622
O5	C17	1.421600
O5	C15	1.341992
O6	C15	1.203055
O7	C25	1.369532
O7	C22	1.363788
N8	C19	1.148411
C9	C14	1.508265
C9	C13	1.509848
C9	C10	1.494563
C9	C11	1.519565
C10	H31	1.085470
C10	C12	1.499793
C10	C11	1.509189
C11	H32	1.084005
C11	C15	1.473472
C12	C16	1.539041
C12	H33	1.093363
C13	H36	1.090512
C13	H34	1.089891
C13	H35	1.091739
C14	H37	1.091380
C14	H38	1.091553
C14	H39	1.087680
C17	H40	1.095269
C17	C19	1.465008
C17	C18	1.511062
C18	C21	1.387098
C18	C20	1.388960
C20	H41	1.083972
C20	C22	1.387716
C21	H42	1.082519
C21	C23	1.387283
C22	C24	1.388838
C23	C24	1.385180
C23	H43	1.081920
C24	H44	1.082734
C25	C27	1.389783
C25	C26	1.387310
C26	H45	1.082897
C26	C28	1.387789
C27	C29	1.387423
C27	H46	1.083222
C28	H47	1.082414
C28	C30	1.387724
C29	H48	1.082650
C29	C30	1.388699
C30	H49	1.081995

Solvation input


CPCM Dielectric	-0.03182820Eh
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	-11427.14516355	Eh
Nuclear Repulsion	5610.61043547	Eh
Electronic Energy	-17037.75559902	Eh
One Electron Energy	-27051.22688543	Eh
Two Electron Energy	10013.47128640	Eh
Potential Energy	-22834.81402227	Eh
Kinetic Energy	11407.66885871	Eh
Virial Ratio	2.00170730
Dispersion correction	-0.031622653	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-130.93206	131.53609	0.60403
y	116.93946	-115.51266	1.42681
z	-3.48819	4.30810	0.81991
μ [Debye]			4.45567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-11427.14516355	Eh
Final Single Point Energy	-11427.17678621
CPCM Dielectric	-0.0318282	Eh
Nuclear Repulsion	5610.61043547	Eh
Dispersion correction	-0.031622653	Eh

Report data

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